(2S)-2-benzenesulfonamido-2-phenylacetic acid

• ChemBase ID: 122408
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H13NO4S/c16-14(17)13(11-7-3-1-4-8-11)15-20(18,19)12-9-5-2-6-10-12/h1-10,13,15H,(H,16,17)/t13-/m0/s1
• InChIKey: QJBGCXNTFZBQJR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzenesulfonamido-2-phenylacetic acid
• IUPAC Traditional name: (S)-benzenesulfonamido(phenyl)acetic acid
• Synonyms: (S)-2-phenyl-2-(phenylsulfonamido)acetic acid

Database IDs

• PubChem SID: 162216761
• PubChem CID: 705730

CALCULATED PROPERTIES

• Acid pKa: 3.1148062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13953483
• LogD (pH = 7.4): -1.2425641
• Log P: 2.2173653
• Molar Refractivity: 73.5551 cm^3
• Polarizability: 29.412773 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true