(2S)-2-(4-fluorobenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 122414
• Molecular Formular: C15H14FNO4S
• Molecular Mass: 323.3393632
• Monoisotopic Mass: 323.06275715
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)Cc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C15H14FNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)/t14-/m0/s1
• InChIKey: JRSXZZNEKZTTJP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-fluorobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(4-fluorobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: (S)-2-(4-fluorophenylsulfonamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162216767
• PubChem CID: 6542174

CALCULATED PROPERTIES

• Acid pKa: 3.2176197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38798177
• LogD (pH = 7.4): -0.7952674
• Log P: 2.6487286
• Molar Refractivity: 78.5265 cm^3
• Polarizability: 30.980583 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true