2-(4-fluoro-3-methylbenzenesulfonamido)acetic acid

• ChemBase ID: 312045
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C9H10FNO4S/c1-6-4-7(2-3-8(6)10)16(14,15)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
• InChIKey: AEHCUJFRMRNWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-fluoro-3-methylbenzenesulfonamidoacetic acid
• Synonyms: N-[(4-fluoro-3-methylphenyl)sulfonyl]glycine

Database IDs

• CAS Number: 670260-29-4
• MDL Number: MFCD05741308

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6470418
• LogD (pH = 7.4): -2.5530353
• Log P: 0.9370593
• Molar Refractivity: 54.4548 cm^3
• Polarizability: 21.464645 Å^3
• Polar Surface Area: 83.47 Å^2