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CAS No. : | 179174-79-9 | MDL No. : | MFCD20921860 |
Formula : | C19H18O6S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RPWJWEFMAVOUBY-ISLYRVAYSA-N |
M.W : | 374.41 | Pubchem ID : | 11617716 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.16 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 97.19 |
TPSA : | 106.12 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 2.15 |
Log Po/w (XLOGP3) : | 2.69 |
Log Po/w (WLOGP) : | 3.73 |
Log Po/w (MLOGP) : | 2.58 |
Log Po/w (SILICOS-IT) : | 2.63 |
Consensus Log Po/w : | 2.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.74 |
Solubility : | 0.0688 mg/ml ; 0.000184 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.57 |
Solubility : | 0.0101 mg/ml ; 0.0000268 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.12 |
Solubility : | 0.00287 mg/ml ; 0.00000767 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.11 |
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 |
---|---|---|
89% | With dihydrogen peroxide; acetic acid In water at -10 - 60℃; for 6 h; Industry scale | A mixture of acid 4 (2.56 kg, 7.30 mol) in acetic acid (24 L) was heated to 60° C. and hydrogen peroxide (3.26 L, 36.5 mol) was added over 15 min. After 2 h, the reaction was cooled to 40° C. and water (48 L) was added. The mixture was seeded and the temperature was held at 40° C. for 1 h then allowed to cool slowly to room temperature over 2 h. The batch was then cooled further to -10° C. and held at this temperature for 1 h. The product was isolated by filtration and washed with 7 L of water and dried under vacuum to afford sulfone acid 5 (2.46 kg, 89.8percent) as a white crystalline solid. |
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