(2S)-2-(4-chlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 122415
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: C[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO4S/c1-6(9(12)13)11-16(14,15)8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1
• InChIKey: SGHZTBDKKOKWDI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-chlorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(4-chlorobenzenesulfonamido)propanoic acid
• Synonyms: (S)-2-(4-chlorophenylsulfonamido)propanoic acid

Database IDs

• PubChem SID: 162216768
• PubChem CID: 716484

CALCULATED PROPERTIES

• Acid pKa: 2.8072667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1808509
• LogD (pH = 7.4): -2.0420036
• Log P: 1.4537449
• Molar Refractivity: 58.4959 cm^3
• Polarizability: 23.68943 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true