2-[N-(3-fluorophenyl)methanesulfonamido]acetic acid

• ChemBase ID: 124081
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: S(=O)(=O)(N(CC(=O)O)c1cc(F)ccc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1cccc(c1)F
• InChI: InChI=1S/C9H10FNO4S/c1-16(14,15)11(6-9(12)13)8-4-2-3-7(10)5-8/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: AKSFHQCWQBEFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(3-fluorophenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(3-fluorophenyl)methanesulfonamido]acetic acid
• Synonyms: 2-(N-(3-fluorophenyl)methylsulfonamido)acetic acid; N-(3-fluorophenyl)-N-(methylsulfonyl)glycine

Database IDs

• CAS Number: 667877-45-4
• MDL Number: MFCD03865656
• PubChem SID: 162218434
• PubChem CID: 848223

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1643515
• LogD (pH = 7.4): -3.2682328
• Log P: 0.1907463
• Molar Refractivity: 53.9389 cm^3
• Polarizability: 21.561497 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1167374