(2S)-2-(4-fluorobenzenesulfonamido)-2-phenylacetic acid

• ChemBase ID: 122413
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H12FNO4S/c15-11-6-8-12(9-7-11)21(19,20)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)/t13-/m0/s1
• InChIKey: RDYJUVZFLCNBPH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-fluorobenzenesulfonamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-4-fluorobenzenesulfonamido(phenyl)acetic acid
• Synonyms: (S)-2-(4-fluorophenylsulfonamido)-2-phenylacetic acid

Database IDs

• PubChem SID: 162216766
• PubChem CID: 362695

CALCULATED PROPERTIES

• Acid pKa: 3.0228932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08162166
• LogD (pH = 7.4): -1.1135027
• Log P: 2.3600674
• Molar Refractivity: 73.7715 cm^3
• Polarizability: 29.151714 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true