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[ CAS No. 7605-30-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7605-30-3
Chemical Structure| 7605-30-3
Chemical Structure| 7605-30-3
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Product Details of [ 7605-30-3 ]

CAS No. :7605-30-3 MDL No. :MFCD00025041
Formula : C10H12O4S Boiling Point : -
Linear Structure Formula :- InChI Key :NJBWORPRIRNTLH-UHFFFAOYSA-N
M.W : 228.26 Pubchem ID :82078
Synonyms :

Calculated chemistry of [ 7605-30-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.24
TPSA : 68.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 1.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.04
Solubility : 2.08 mg/ml ; 0.00912 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 1.03 mg/ml ; 0.00451 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.139 mg/ml ; 0.000608 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 7605-30-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7605-30-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 7605-30-3 ]

[ 7605-30-3 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 14371-10-9 ]
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  • 3
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  • [ 84200-36-2 ]
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  • [ 3959-23-7 ]
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  • 5
  • [ 1125-25-3 ]
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  • [ 190672-15-2 ]
  • 7
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  • [ 141-52-6 ]
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  • [ 100-34-5 ]
  • [ 1656-28-6 ]
  • 9
  • [ 7605-30-3 ]
  • [ 2028-84-4 ]
  • [ 1656-27-5 ]
  • 10
  • [ 7605-30-3 ]
  • [ 4346-59-2 ]
  • benzenesulfonyl-(4-methoxy-phenylhydrazono)-acetic acid ethyl ester [ No CAS ]
  • 11
  • [ 7605-30-3 ]
  • [ 2028-72-0 ]
  • benzenesulfonyl-<i>m</i>-tolylhydrazono-acetic acid ethyl ester [ No CAS ]
  • 12
  • [ 7605-30-3 ]
  • [ 2028-34-4 ]
  • benzenesulfonyl-<i>o</i>-tolylhydrazono-acetic acid ethyl ester [ No CAS ]
  • 13
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  • [ 38793-99-6 ]
  • [ 1833-14-3 ]
  • 16
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  • 19
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  • [ 141-52-6 ]
  • [ 90-02-8 ]
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  • 22
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  • [ 141-43-5 ]
  • [ 836610-57-2 ]
  • 24
  • [ 64-17-5 ]
  • [ 41374-14-5 ]
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  • 27
  • [ 7605-30-3 ]
  • [ 106-99-0 ]
  • (E)-2-Benzenesulfonyl-deca-4,9-dienoic acid ethyl ester [ No CAS ]
  • 29
  • [ 75-30-9 ]
  • [ 7605-30-3 ]
  • [ 140458-96-4 ]
  • 30
  • [ 109-65-9 ]
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  • 31
  • [ 74-96-4 ]
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  • 33
  • [ 111-24-0 ]
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  • [ 74254-66-3 ]
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  • 34
  • [ 120-57-0 ]
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  • [ 7605-40-5 ]
  • 35
  • [ 593-60-2 ]
  • [ 1072-25-9 ]
  • [ 7605-30-3 ]
  • (E)-2-Benzenesulfonyl-4-vinyl-dodec-4-enoic acid ethyl ester [ No CAS ]
  • 36
  • [ 513-48-4 ]
  • [ 7605-30-3 ]
  • 2-Benzenesulfonyl-3-methyl-pentanoic acid ethyl ester [ No CAS ]
  • 37
  • [ 141-12-8 ]
  • [ 7605-30-3 ]
  • (Z)-2-Benzenesulfonyl-5,9-dimethyl-deca-4,8-dienoic acid ethyl ester [ No CAS ]
  • (E)-2-Benzenesulfonyl-5,9-dimethyl-deca-4,8-dienoic acid ethyl ester [ No CAS ]
  • 38
  • [ 105-87-3 ]
  • [ 7605-30-3 ]
  • (Z)-2-Benzenesulfonyl-5,9-dimethyl-deca-4,8-dienoic acid ethyl ester [ No CAS ]
  • (E)-2-Benzenesulfonyl-5,9-dimethyl-deca-4,8-dienoic acid ethyl ester [ No CAS ]
  • 39
  • [ 115-95-7 ]
  • [ 7605-30-3 ]
  • (Z)-2-Benzenesulfonyl-5,9-dimethyl-deca-4,8-dienoic acid ethyl ester [ No CAS ]
  • (E)-2-Benzenesulfonyl-5,9-dimethyl-deca-4,8-dienoic acid ethyl ester [ No CAS ]
  • 40
  • [ 111-83-1 ]
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  • [ 144076-88-0 ]
  • 41
  • [ 2648-71-7 ]
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  • [ 77320-59-3 ]
  • [ 345211-59-8 ]
  • 42
  • [ 705-60-2 ]
  • [ 7605-30-3 ]
  • Ethyl 5-benzenesulfonyl-3-methyl-4-phenyl-2-isoxazoline-5-carboxylate [ No CAS ]
  • 43
  • [ 68276-71-1 ]
  • [ 7605-30-3 ]
  • 2-Benzenesulfonyl-3-methyl-pent-4-enoic acid ethyl ester [ No CAS ]
  • phenyl sulfonyl-2 hexene-4 oate d'ethyle Z [ No CAS ]
  • phenyl sulfonyl-2 hexene-4 oate d'ethyle E [ No CAS ]
  • 44
  • [ 1556-18-9 ]
  • [ 7605-30-3 ]
  • Benzenesulfonyl-cyclopentyl-acetic acid ethyl ester [ No CAS ]
  • 45
  • [ 37676-91-8 ]
  • [ 7605-30-3 ]
  • [ 90107-88-3 ]
  • 46
  • [ 72863-21-9 ]
  • [ 7605-30-3 ]
  • methyl-5 phenyl sulfonyl-2 hexene-4 oate d'ethyle [ No CAS ]
  • 2-Benzenesulfonyl-3,3-dimethyl-pent-4-enoic acid ethyl ester [ No CAS ]
  • 47
  • [ 15874-80-3 ]
  • [ 7605-30-3 ]
  • methyl-5 phenyl sulfonyl-2 hexene-4 oate d'ethyle [ No CAS ]
  • 2-Benzenesulfonyl-3,3-dimethyl-pent-4-enoic acid ethyl ester [ No CAS ]
  • 48
  • [ 7605-25-6 ]
  • [ 7605-30-3 ]
YieldReaction ConditionsOperation in experiment
94.6% With Oxone; In ethanol; water; ethyl acetate; at 20℃; for 1h; The solution of ethyl thiophenylacetate (Intermediate P24, 4.000 g, 16.30 mmoL)in the ethanol/ethyl acetate mixture (1:1, 50 ml) was added dropwise during Ihour to the suspension of Oxone (60.000 g, 189.34 mmcl) in water (120 ml). After addition was compLete, the whole was stirred at room temperature for further 1 hour. The product was separated from the mixture by extraction with ethyl acetate (4 x 40 ml). Organic Layer was dried with sodium sulphate. SoLventsand drying agent were removed to obtain 4.400 g of the title product in the form of an oil (yield 94.6%). 1H NMR (300 MHz, CDCl3): delta 7.99-7.94 (m, 2H), 7.70 (m, 1H), 7.62-7.59 (m, 2H),4.15 (q, J = 5,4 Hz, 2H), 4.13 (s, 2H), 1.18 (t, J = 7.5 Hz, 3H).13C NMR (75 MHz, CDCl3): delta 162.28, 138.57, 134.24, 129.14, 128.45, 62.33,60.90, 13.76.MS-ESI: (m/z) calcuLated for C10H12O4SNa [M+Na]+: 251.25, found 251.1.
90% With oxone; diethylamine; In water; acetonitrile; at 20℃; for 0.166667h; General procedure: To a well-stirred solution of thioether (1 mmol) and diethylamine (0.2 mmol) in acetonitrile (2 mL) was added the solution of Oxone (1.5 mmol) in water(4 mL). Stirring was continued and the reaction was monitored by TLC. Uponcompletion of the reaction, the mixture was diluted with chilled water. In most of the cases, sulfones were obtained as pure solid products. Thus, they were isolated by simple filtration. However, when the resulting sulfone was a liquid,the product was extracted with ethyl acetate. The organic extract was washedwith water, dried over anhydrous sodium sulfate, and the solvent was removed.The resultant residue on filtration through a short column of silica gel afforded pure sulfone.
  • 51
  • [ 7605-30-3 ]
  • [ 28075-68-5 ]
  • Benzenesulfonyl-((1S,5R)-6,6-dimethyl-4-oxo-3-oxa-bicyclo[3.1.0]hex-2-yl)-acetic acid ethyl ester [ No CAS ]
  • 52
  • [ 7605-30-3 ]
  • 3-phenyl-pyrazol-5-diazonium chloride [ No CAS ]
  • Benzenesulfonyl-[(5-phenyl-2H-pyrazol-3-yl)-hydrazono]-acetic acid ethyl ester [ No CAS ]
  • 53
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  • [ 134768-91-5 ]
  • [ 137100-91-5 ]
  • 54
  • [ 7605-30-3 ]
  • [ 115802-37-4 ]
  • [ 94926-22-4 ]
  • 55
  • [ 7605-30-3 ]
  • [ 73971-47-8 ]
  • [ 73971-59-2 ]
  • 2-(4-Chloro-phenylselanyl)-1-phenyl-ethanone [ No CAS ]
  • 56
  • [ 7605-30-3 ]
  • [ 105198-60-5 ]
  • [ 105198-62-7 ]
  • 57
  • [ 56473-97-3 ]
  • [ 7605-30-3 ]
  • ethyl 3-(3-azido-2-thienyl)-2-phenylsulphonylpropenoate [ No CAS ]
  • 59
  • [ 7605-30-3 ]
  • [ 104-87-0 ]
  • (E)-2-Benzenesulfonyl-3-p-tolyl-acrylic acid ethyl ester [ No CAS ]
  • 60
  • [ 7605-30-3 ]
  • [ 100-39-0 ]
  • [ 66693-07-0 ]
  • 61
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  • [ 104-88-1 ]
  • [ 126112-99-0 ]
  • 62
  • [ 7605-30-3 ]
  • [ 89-98-5 ]
  • (E)-2-Benzenesulfonyl-3-(2-chloro-phenyl)-acrylic acid ethyl ester [ No CAS ]
  • 63
  • [ 7605-30-3 ]
  • [ 555-16-8 ]
  • [ 24478-42-0 ]
  • 68
  • [ 7605-30-3 ]
  • [ 107-08-4 ]
  • 2-Benzenesulfonyl-pentanoic acid ethyl ester [ No CAS ]
  • 69
  • [ 7605-30-3 ]
  • [ 107-08-4 ]
  • 2-Benzenesulfonyl-2-propyl-pentanoic acid ethyl ester [ No CAS ]
  • 70
  • [ 7605-30-3 ]
  • [ 4637-24-5 ]
  • [ 106073-29-4 ]
  • 71
  • [ 7605-30-3 ]
  • [ 78-94-4 ]
  • [ 122876-04-4 ]
  • 73
  • [ 515-42-4 ]
  • [ 105-36-2 ]
  • [ 7605-30-3 ]
  • 76
  • [ 7605-30-3 ]
  • [ 106-93-4 ]
  • 1-Benzenesulfonyl-cyclopropanecarboxylic acid ethyl ester [ No CAS ]
  • 78
  • [ 7605-30-3 ]
  • [ 622-95-7 ]
  • [ 144076-86-8 ]
  • 79
  • [ 7605-30-3 ]
  • [ 100-10-7 ]
  • (E)-2-Benzenesulfonyl-3-(4-dimethylamino-phenyl)-acrylic acid ethyl ester [ No CAS ]
  • 80
  • [ 7605-30-3 ]
  • [ 109-64-8 ]
  • [ 86537-54-4 ]
  • 81
  • [ 7605-30-3 ]
  • [ 939-26-4 ]
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  • [ 154910-09-5 ]
  • 84
  • [ 75-30-9 ]
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  • [ 74-88-4 ]
  • [ 161857-82-5 ]
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  • [ 7605-30-3 ]
  • [ 74-88-4 ]
  • [ 34220-23-0 ]
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