Basic information
- CAS
21462-48-6- Standard SMILES
CC(=O)N[C@@H](CSc1ccc(Cl)cc1)C(=O)O- InChIKey
NYIHHVVSWNGRAJ-JTQLQIEISA-N- Molecular formula
- C11H12ClNO3S
- Average molar mass
- 273.74 g/mol
- Monoisotopic mass
- 273.0226421
Overview
RN given refers to (L)-cysteine; RN for cpd without isomeric designation not in Chemline 1/26/84
Names & identifiers
- Preferred name
- 4-Chlorophenylmercapturic acid
- IUPAC
- (2R)-2-acetamido-3-(4-chlorophenyl)sulfanylpropanoic acid
- English name
- 4-chlorophenylmercapturic acid
- Molecular formula
- C11H12ClNO3S
- Molecular weight
- 273.74
Names & synonyms
4-Chlorophenylmercapturic acid21462-48-6C347874F4SL-Cysteine, N-acetyl-S-(4-chlorophenyl)-RefChem:98608(2R)-2-acetamido-3-(4-chlorophenyl)sulfanylpropanoic acidn-acetyl-s-(4-chlorophenyl)-l-cysteineUNII-C347874F4SDTXSID30944064S-(p-chlorophenyl) acetylcysteineS-(P-CHLOROPHENYL)-(R)-MERCAPTURIC ACIDS-(4-Chlorophenyl)-N-(1-hydroxyethylidene)cysteine
Show more names
Q27275125S-(4-Chlorophenyl)-N-(1-hydroxyethylidene)-L-cysteineALANINE, N-ACETYL-3-((P-CHLOROPHENYL)THIO)-, L-
Database identifiers
- CAS
21462-48-6- PubChem CID
- 88919
- DTXSID
DTXSID30944064- UNII
- C347874F4S
- Nikkaji
- J544.628G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Melting point
- 155 °C · 155 °C(Solv: water (7732-18-5))
- Boiling point
- 521 · 521.0±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 3.24 · 3.24±0.10(Predicted)
- FDA UNII
- 347874 F4S · C347874F4S
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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