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CAS No. : | 1195-33-1 | MDL No. : | MFCD21886700 |
Formula : | C6H5BrO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QBLQHDHWTVMHRH-UHFFFAOYSA-N |
M.W : | 221.07 | Pubchem ID : | 2799410 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.31 |
TPSA : | 56.51 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) : | -6.36 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 1.81 |
Log Po/w (WLOGP) : | 2.9 |
Log Po/w (MLOGP) : | 2.04 |
Log Po/w (SILICOS-IT) : | 0.83 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.73 |
Solubility : | 0.413 mg/ml ; 0.00187 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.62 |
Solubility : | 0.535 mg/ml ; 0.00242 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.7 |
Solubility : | 0.441 mg/ml ; 0.002 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 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 |
---|---|---|
With thionyl chloride; In dichloromethane; at 0 - 20℃; for 2.5h;Inert atmosphere; | Thionyl chloride (0.53 ml_) is added to an ice-cooled solution of 4- bromobenzenesulfinic acid (400 mg) in dichloromethane (15 ml_) under an argon atmosphere. The reaction mixture is stirred for 2 h at 0C, warmed to room temperature, and stirred for an additional 30 min. The mixture is concentrated and the residue is co-evaporated twice with toluene to give crude 4-bromobenzenesulfinic chloride, which is dissolved in tetrahydrofuran (3 ml_) and cooled to -78 C. n-Butyllithium (1 .6 M in hexane; 2.26 ml_) is added to 2,2,2-trifluoroacetamide (205 mg) in tetrahydrofuran (3 ml_) at -78 C and the reaction mixture is stirred for 10 min. The mixture is added to the 4-bromobenzenesulfinic chloride solution at -78 C and the reaction mixture is stirred for 1 h. The cooling bath is removed and the reaction is quenched by addition of water and brine. The aqueous layer is extracted with ethyl acetate and the combined extracts are washed with brine and concentrated in vacuo to give the title compound which is used for the next step without further purification. LC (method 1 ): tR = 0.92 min; Mass spectrum (ESI+): m/z = 314 [M-H] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(a) The 4-(4-bromophenylsulphonyl)-5-methyl-1,2-benzenediol used in the above Example is obtained by oxidative condensation of 76.0 g of <strong>[1195-33-1]p-bromobenzenesulphinic acid</strong> (obtained from p-bromobenzenesulphochloride by reduction with sodium sulphite) with 53.0 g of 4-methyl-1,2-benzenediol in a manner analogous to that described in Example 5a), in the form of colourless crystals having a melting point of 190-191.5 (from chloroform). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With N-Bromosuccinimide; In tetrahydrofuran; at 80℃; for 10h;Sealed tube; | General procedure: In a sealedtube (15 mL), alkenes (0.6 mmol), sulfinicacids (0.5 mmol), NBS (0.5 mmol), and THF (2 mL) were added. The mixture wasallowed to stir at 80oC for 8-12h. After the reaction, the solvent was thenremoved under vacuum. The residue was purified by flash column chromatographyusing a mixture of petroleum ether and ethyl acetate as eluent to give thedesired beta-bromo sulfones. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | In methanol; at 20℃; for 12h;Green chemistry; | General procedure: To a mixture of sulfinic acids 1 (0.6 mmol) and azodicarboxylates 2 (0.5 mmol) in a 25 mL round-bottomed flack at room temperature, was added the CH3OH (2 mL). The reaction vessel was allowed to stir at room temperature for 12h. After the reaction, the solvent was then removed under vacuum. The residue was purified by flash column chromatography using a mixture of petroleum ether and ethyl acetate as eluent to give the desired product 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | In methanol; at 20℃; for 12h;Green chemistry; | General procedure: To a mixture of sulfinic acids 1 (0.6 mmol) and azodicarboxylates 2 (0.5 mmol) in a 25 mL round-bottomed flack at room temperature, was added the CH3OH (2 mL). The reaction vessel was allowed to stir at room temperature for 12h. After the reaction, the solvent was then removed under vacuum. The residue was purified by flash column chromatography using a mixture of petroleum ether and ethyl acetate as eluent to give the desired product 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | In water; acetonitrile; at 20℃; for 6h;Irradiation; | At room temperature,N, 3-bis (4-methoxyphenyl) -N-methylphenylpropynylamide was added sequentially to a 15 mL reaction tube36.9 mg, <strong>[1195-33-1]p-bromobenzenesulfinic acid</strong> (82.5 mg)Water soluble eosin4.3mg, acetonitrile and water (1: 1) mixed solvent 2ml, mixed evenly. Then After 3w blue LED light irradiation stirring reaction 6h, with TLC detection to the reaction is completed by vacuum (0.08Mpa) under reduced pressure To the absence of solvent to give the crude product which was then rinsed with a mixed eluent of petroleum ether and ethyl acetate in a volume ratio of 2: 1, silica gel Column column chromatography was carried out to give the product of Example 3-sulfone spiro tretadenone as a white solid in 32.9 mg yield 53%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | In water; acetonitrile; at 20℃; for 12h;Irradiation; | At room temperature,To a 15 mL reaction tube was added N- (4-methoxyphenyl) -N-methyl-3-phenylpropynylamide33.1 mg, <strong>[1195-33-1]p-bromobenzenesulfinic acid</strong> (82.5 mg)Water soluble eosin4.3mg, acetonitrile and water (1: 1) mixed solvent 2ml, mixed evenly. Then After 3w blue LED light irradiation stirring reaction 12h, with TLC detection to the reaction is completed, by vacuum (0.08Mpa) decompression concentrated Was reduced to no solvent to give the crude product which was then rinsed with a mixture eluent of petroleum ether and ethyl acetate in a volume ratio of 2: 1, The column was subjected to flash column chromatography to give the product of Example 3-sulfone spiro tretrienone as a white solid, 50.1 mg, yield 85% |
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