5-Mercapto-o-anisic acid
Basic information
- CAS
80530-56-9- Standard SMILES
COc1ccc(S)cc1C(=O)O- InChIKey
FNDCOFKQOCGHEI-UHFFFAOYSA-N- Molecular formula
- C8H8O3S
- Average molar mass
- 184.21 g/mol
- Monoisotopic mass
- 184.01941529
Names & identifiers
- Preferred name
- 5-Mercapto-o-anisic acid
- IUPAC
- 2-methoxy-5-sulfanylbenzoic acid
- English name
- 5-mercapto-o-anisic acid
- Molecular formula
- C8H8O3S
- Molecular weight
- 184.21
Names & synonyms
5-Mercapto-o-anisic acid80530-56-9EINECS 279-491-02-methoxy-5-sulfanylbenzoic acidSCHEMBL20139900FNDCOFKQOCGHEI-UHFFFAOYSA-NDTXSID101001303AKOS026732046NS000609355-MERCAPTO-2-METHOXYBENZOIC ACIDBenzoic acid, 5-mercapto-2-methoxy-
Database identifiers
- CAS
80530-56-9- PubChem CID
- 3018945
- DTXSID
DTXSID101001303- EC Number
- 279-491-0
- Nikkaji
- J320.284D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 47.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 357.4 · 357.4±27.0 °C(Predicted)
- Density
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- pka
- 3.84 · 3.84±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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