5-(3-Carboxy-4-hydroxy-5-methylphenyl)sulfonyl-2-hydroxy-3-methylbenzoic acid
Basic information
- CAS
56923-30-9- Standard SMILES
Cc1cc(S(=O)(=O)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O- InChIKey
ATXVHPUVQCGCCU-UHFFFAOYSA-N- Molecular formula
- C16H14O8S
- Average molar mass
- 366.3 g/mol
- Monoisotopic mass
- 366.04093857
Names & identifiers
- Preferred name
- 5-(3-Carboxy-4-hydroxy-5-methylphenyl)sulfonyl-2-hydroxy-3-methylbenzoic acid
- IUPAC
- 5-(3-carboxy-4-hydroxy-5-methylphenyl)sulfonyl-2-hydroxy-3-methylbenzoic acid
Names & synonyms
NSC17828556923-30-9DTXSID80306653NSC-178285DS-0088203,3'-Sulfonylbis(6-hydroxy-5-methylbenzoic acid)5-(3-carboxy-4-hydroxy-5-methyl-phenyl)sulfonyl-2-hydroxy-3-methyl-benzoic acid
Database identifiers
- CAS
56923-30-9- PubChem CID
- 301404
- DTXSID
DTXSID80306653
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 577
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Compound notes
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