3-(3-fluoro-4-methoxybenzenesulfonamido)propanoic acid

• ChemBase ID: 96017
• Molecular Formular: C10H12FNO5S
• Molecular Mass: 277.2693832
• Monoisotopic Mass: 277.04202171
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C10H12FNO5S/c1-17-9-3-2-7(6-8(9)11)18(15,16)12-5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
• InChIKey: IKNCFLBJOIZDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxybenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3-fluoro-4-methoxybenzenesulfonamido)propanoic acid
• Synonyms: 3-[(3-Fluoro-4-methoxyphenyl)sulphonylamino]propanoic acid; 3-(3-fluoro-4-methoxyphenylsulfonamido)propanoic acid

Database IDs

• MDL Number: MFCD09901718
• PubChem SID: 162082666
• PubChem CID: 24220796

CALCULATED PROPERTIES

• Acid pKa: 3.0282187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9338382
• LogD (pH = 7.4): -2.970328
• Log P: 0.50297934
• Molar Refractivity: 60.5762 cm^3
• Polarizability: 24.096651 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant