Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.61 |
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: |
* 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.
Yield | Reaction Conditions | Operation 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. |
[ 138336-33-1 ]
tert-Butyl 2-(phenylsulfonyl)acetate
Similarity: 0.92
[ 54882-04-1 ]
Phenylsulfinylaceticacidethylester
Similarity: 0.91
[ 138336-33-1 ]
tert-Butyl 2-(phenylsulfonyl)acetate
Similarity: 0.92
[ 54882-04-1 ]
Phenylsulfinylaceticacidethylester
Similarity: 0.91
[ 138336-33-1 ]
tert-Butyl 2-(phenylsulfonyl)acetate
Similarity: 0.92
[ 3636-65-5 ]
Ethyl 2-((4-chlorophenyl)sulfonyl)acetate
Similarity: 0.89