2-({[(Carboxymethyl)sulfanyl](phenyl)methyl}amino)benzoic acid

HCID 230010

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Basic information

CAS: 7152-78-5
Standard SMILES: O=C(O)CSC(Nc1ccccc1C(=O)O)c1ccccc1
InChIKey: SQHWCKCVJMCALY-UHFFFAOYSA-N
Molecular formula: C16H15NO4S
Average molar mass: 317.4 g/mol
Monoisotopic mass: 317.07217913

Names & identifiers

Preferred name: 2-({[(Carboxymethyl)sulfanyl](phenyl)methyl}amino)benzoic acid
IUPAC: 2-[[carboxymethylsulfanyl(phenyl)methyl]amino]benzoic acid

Names & synonyms

7152-78-52-({[(carboxymethyl)sulfanyl](phenyl)methyl}amino)benzoic acid2-[[carboxymethylsulfanyl(phenyl)methyl]amino]benzoic acidNSC-24198NSC241982-((((Carboxymethyl)thio)(phenyl)methyl)amino)benzoic acidDTXSID30282094GLXC-25623

Database identifiers

CAS: 7152-78-5
PubChem CID: 230010
DTXSID: DTXSID30282094

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 112 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 22
Formal charge: 0
Complexity: 384

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