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CAS No.: | 63113-57-5 |
---|---|
Name: | 3-phenylsulphonylbenzenesulphonic acid |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C12H10O5S2 |
Molecular Weight: | 298.34 |
Synonyms: | Benzenesulfonicacid, m-(phenylsulfonyl)- (6CI,7CI);m-Phenylsulfonylbenzenesulfonic acid; |
EINECS: | 263-863-4 |
Density: | 1.487 g/cm3 |
PSA: | 105.27000 |
LogP: | 3.92770 |
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The CAS registry number of Benzenesulfonic acid,3-(phenylsulfonyl)- is 63113-57-5. This chemical is also named as m-Phenylsulfonylbenzenesulfonic acid. Its EINECS registry number is 263-863-4. In addition, its molecular formula is C12H10O5S2 and molecular weight is 298.3348. Its systematic name is called 3-(phenylsulfonyl)benzenesulfonic acid.
Physical properties about Benzenesulfonic acid,3-(phenylsulfonyl)- are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.83; (4)ACD/LogD (pH 7.4): -1.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 70.62 cm3; (14)Molar Volume: 200.5 cm3; (15)Surface Tension: 57.3 dyne/cm; (16)Density: 1.487 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cccc(c1)S(=O)(=O)c2ccccc2
(2)InChI: InChI=1/C12H10O5S2/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17/h1-9H,(H,15,16,17)
(3)InChIKey: GHLWVGNAUAHTLR-UHFFFAOYAL