(2R)-2-[N-(4-fluorophenyl)benzenesulfonamido]propanoic acid

• ChemBase ID: 15898
• Molecular Formular: C15H14FNO4S
• Molecular Mass: 323.3393632
• Monoisotopic Mass: 323.06275715
• SMILES: [C@@H](N(c1ccc(cc1)F)S(=O)(=O)c1ccccc1)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@H](N(S(=O)(=O)c1ccccc1)c1ccc(cc1)F)C
• InChI: InChI=1S/C15H14FNO4S/c1-11(15(18)19)17(13-9-7-12(16)8-10-13)22(20,21)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19)/t11-/m1/s1
• InChIKey: XSHRYJBRSRWPNU-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[N-(4-fluorophenyl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: (2R)-2-[N-(4-fluorophenyl)benzenesulfonamido]propanoic acid
• Synonyms: N-(4-Fluorophenyl)-N-(phenylsulfonyl)alanine

Database IDs

• MDL Number: MFCD06800772
• PubChem SID: 160979205
• PubChem CID: 26188708

CALCULATED PROPERTIES

• Acid pKa: 3.1613402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5605137
• LogD (pH = 7.4): -0.5779618
• Log P: 2.8740366
• Molar Refractivity: 78.5818 cm^3
• Polarizability: 30.974012 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false