Basic information
- CAS
722486-40-0- Standard SMILES
CSc1ccccc1NC(=O)COC(=O)c1ccc(O)cc1- InChIKey
XOQGMKGABYYIAM-UHFFFAOYSA-N- Molecular formula
- C16H15NO4S
- Average molar mass
- 317.4 g/mol
- Monoisotopic mass
- 317.07217913
Names & identifiers
- Preferred name
- [2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-hydroxybenzoate
- IUPAC
- [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-hydroxybenzoate
Names & synonyms
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-hydroxybenzoateMLS000773431CHEMBL1492501DTXSID901326501HMS2730N05AKOS033699378722486-40-0SMR000364129Z196750402-[2-(Methylsulfanyl)anilino]-2-oxoethyl 4-hydroxybenzoate
Database identifiers
- CAS
722486-40-0- PubChem CID
- 2371646
- DTXSID
DTXSID901326501- ChEMBL
CHEMBL1492501
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 382
Experimental & physicochemical properties
Solubility12.2 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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