Basic information
- CAS
96122-65-5- Standard SMILES
CC(=O)Oc1ccc(CC(=O)O)cc1Sc1ccccc1C(=O)O- InChIKey
KGGKLMBSMMKSIF-UHFFFAOYSA-N- Molecular formula
- C17H14O6S
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.05110934
Names & identifiers
- Preferred name
- 2-[2-Acetyloxy-5-(carboxymethyl)phenyl]sulfanylbenzoic acid
- IUPAC
- 2-[2-acetyloxy-5-(carboxymethyl)phenyl]sulfanylbenzoic acid
- English name
- 2-{[2-(acetyloxy)-5-(carboxymethyl)phenyl]sulfanyl}benzoic acid
- Molecular formula
- C17H14O6S
- Molecular weight
- 346.35446
Names & synonyms
2-{[2-(acetyloxy)-5-(carboxymethyl)phenyl]sulfanyl}benzoic acidOprea1_831192AE-641/30108041SCHEMBL172117732-[2-acetyloxy-5-(carboxymethyl)phenyl]sulfanylbenzoic acid
Database identifiers
- CAS
96122-65-5- PubChem CID
- 827136
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 480
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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