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[ CAS No. 98-10-2 ] {[proInfo.proName]}

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Chemical Structure| 98-10-2
Chemical Structure| 98-10-2
Structure of 98-10-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98-10-2 ]

CAS No. :98-10-2 MDL No. :MFCD00007930
Formula : C6H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :157.19 Pubchem ID :-
Synonyms :
Benzenesulphonamide

Calculated chemistry of [ 98-10-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.44
TPSA : 68.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.59
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : -0.03
Consensus Log Po/w : 0.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.39
Solubility : 6.43 mg/ml ; 0.0409 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 7.66 mg/ml ; 0.0487 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.95
Solubility : 1.76 mg/ml ; 0.0112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 98-10-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 98-10-2 ]

* 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.

  • Upstream synthesis route of [ 98-10-2 ]
  • Downstream synthetic route of [ 98-10-2 ]

[ 98-10-2 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 723-46-6 ]
  • [ 1072-67-9 ]
  • [ 98-10-2 ]
  • [ 533-73-3 ]
  • [ 547-44-4 ]
  • [ 20759-40-4 ]
  • [ 141233-20-7 ]
  • [ 29699-89-6 ]
  • [ 108-95-2 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2018, vol. 364, p. 686 - 695
  • 2
  • [ 473-29-0 ]
  • [ 107-19-7 ]
  • [ 98-10-2 ]
  • [ 80-16-0 ]
  • [ 624-65-7 ]
Reference: [1] Russian Journal of Nondestructive Testing, 1997, vol. 33, # 2, p. 243 - 245
  • 3
  • [ 64-17-5 ]
  • [ 98-10-2 ]
  • [ 90-60-8 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1940, vol. 29, p. 56,61
  • 4
  • [ 696-59-3 ]
  • [ 98-10-2 ]
  • [ 16851-82-4 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 34, p. 4807 - 4809
[2] Organic Preparations and Procedures International, 2006, vol. 38, # 5, p. 495 - 500
[3] Synlett, 2009, # 14, p. 2245 - 2248
[4] Tetrahedron Letters, 2007, vol. 48, # 23, p. 4047 - 4050
[5] Patent: WO2008/60998, 2008, A1, . Location in patent: Page/Page column 68
  • 5
  • [ 696-59-3 ]
  • [ 98-10-2 ]
  • [ 40899-71-6 ]
  • [ 16851-82-4 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 23, p. 4047 - 4050
  • 6
  • [ 75457-08-8 ]
  • [ 98-10-2 ]
  • [ 302-17-0 ]
Reference: [1] Russian Journal of Organic Chemistry, 2000, vol. 36, # 12, p. 1760 - 1764
  • 7
  • [ 85095-84-7 ]
  • [ 98-10-2 ]
  • [ 302-17-0 ]
Reference: [1] Russian Journal of Organic Chemistry, 2000, vol. 36, # 12, p. 1760 - 1764
  • 8
  • [ 98-10-2 ]
  • [ 51-44-5 ]
  • [ 6574-99-8 ]
  • [ 25412-64-0 ]
Reference: [1] Journal of the Chemical Society, 1946, p. 763,766
  • 9
  • [ 98-10-2 ]
  • [ 618-91-7 ]
  • [ 107922-46-3 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 43, p. 7295 - 7298
  • 10
  • [ 98-10-2 ]
  • [ 67-63-0 ]
  • [ 5339-69-5 ]
YieldReaction ConditionsOperation in experiment
80% With trifluoromethylsulfonic anhydride In 1,4-dioxane at 120℃; for 48 h; General procedure: To a mixture of sulfonamide (2 mmol) and alcohol (10 mmol) in 1,4-dioxane (3 mL) was added Tf2O (2 mmol). The mixture was then sealed and stirred at 120 °C until the reaction was completed as judged by TLC. After quenching with satd. aq. NaHCO3, the reaction mixture was extracted three times with EtOAc, dried over Na2SO4 and concentrated in vacuo. The residue was purified by flash chromatography with PE and EtOAc (3: 1) as the eluent to give the pure product.
Reference: [1] Bulletin of the Chemical Society of Japan, 2015, vol. 88, # 4, p. 610 - 612
  • 11
  • [ 98-10-2 ]
  • [ 108-20-3 ]
  • [ 5339-69-5 ]
YieldReaction ConditionsOperation in experiment
69% With trifluorormethanesulfonic acid In toluene at 120℃; for 35 h; General procedure: To a mixture of tolsulfonamide (0.5mmol) and THF (2mmol) in toluene (1mL), was added TfOH (40molpercent). The resulting mixture was than sealed and stirred for 18h at 120°C. After quenching with satdaqNaHCO3, the reaction mixture was extracted three times with EtOAc, dried over Na2SO4, and concentrated in vacuo. The residue was purified by flash chromatography with PE and EtOAc (3:1) as the eluent to give the pure product.
Reference: [1] Tetrahedron, 2014, vol. 70, # 2, p. 434 - 438
  • 12
  • [ 98-10-2 ]
  • [ 75-26-3 ]
  • [ 23705-46-6 ]
  • [ 5339-69-5 ]
Reference: [1] Synthesis, 1981, # 12, p. 1005 - 1008
  • 13
  • [ 98-10-2 ]
  • [ 94341-56-7 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 381
  • 14
  • [ 98-10-2 ]
  • [ 99-34-3 ]
  • [ 4110-35-4 ]
  • [ 19402-64-3 ]
  • [ 98-11-3 ]
Reference: [1] Journal of the Chemical Society, 1946, p. 763,766
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