2-{[(4-fluorophenyl)carbamoyl]methanesulfonyl}acetic acid

• ChemBase ID: 123550
• Molecular Formular: C10H10FNO5S
• Molecular Mass: 275.2535032
• Monoisotopic Mass: 275.02637165
• SMILES: S(=O)(=O)(CC(=O)Nc1ccc(F)cc1)CC(=O)O
• Canonical SMILES: O=C(CS(=O)(=O)CC(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C10H10FNO5S/c11-7-1-3-8(4-2-7)12-9(13)5-18(16,17)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: WAQNSFPXMZRRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)carbamoyl]methanesulfonyl}acetic acid
• IUPAC Traditional name: {[(4-fluorophenyl)carbamoyl]methanesulfonyl}acetic acid
• Synonyms: 2-((2-((4-fluorophenyl)amino)-2-oxoethyl)sulfonyl)acetic acid

Database IDs

• PubChem SID: 162217903
• PubChem CID: 22693649

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.3312328
• Log P: 0.14513402
• Molar Refractivity: 60.6979 cm^3
• Polarizability: 23.540894 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.0470507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2744722