Basic information
- CAS
45936-43-4- Standard SMILES
Cc1ccc(S(=O)(O)=S)cc1- InChIKey
SSBBQNOCGGHKJQ-UHFFFAOYSA-N- Molecular formula
- C7H8O2S2
- Average molar mass
- 188.3 g/mol
- Monoisotopic mass
- 187.9965715
Names & identifiers
- Preferred name
- 4-Methylbenzenesulfonothioic o-acid
- IUPAC
- hydroxy-(4-methylphenyl)-oxo-sulfanylidene-λ6-sulfane
Names & synonyms
4-methylbenzenesulfonothioic o-acid45936-43-4Benzenesulfonothioic acid, 4-methyl-4-methylbenzenethiosulfonic acidSCHEMBL338045SCHEMBL338046SCHEMBL10458752DTXSID30276478SSBBQNOCGGHKJQ-UHFFFAOYSA-N1-methyl-4-sulfanylsulfonyl-benzene4-Methylbenzene-1-sulfonothioic O-acid
Database identifiers
- CAS
45936-43-4- PubChem CID
- 160163
- DTXSID
DTXSID30276478- Nikkaji
- J787.368I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 223
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Related reactions
1 records
Compound notes
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