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

• ChemBase ID: 31979
• Molecular Formular: C9H10FNO5S
• Molecular Mass: 263.2428032
• Monoisotopic Mass: 263.02637165
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)NCC(=O)O
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C9H10FNO5S/c1-16-8-3-2-6(4-7(8)10)17(14,15)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
• InChIKey: KLJMFTBVZNPQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxybenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3-fluoro-4-methoxybenzenesulfonamidoacetic acid
• Synonyms: (3-Fluoro-4-methoxy-benzenesulfonylamino)-acetic acid; N-[(3-Fluoro-4-methoxyphenyl)sulphonyl]glycine; [(3-Fluoro-4-methoxyphenyl)sulphonylamino]acetic acid; 2-(3-fluoro-4-methoxyphenylsulfonamido)acetic acid

Database IDs

• MDL Number: MFCD09901716
• PubChem SID: 160995286
• PubChem CID: 24220794

CALCULATED PROPERTIES

• Acid pKa: 2.4899604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.629782
• LogD (pH = 7.4): -3.2479432
• Log P: 0.26596662
• Molar Refractivity: 55.8768 cm^3
• Polarizability: 22.292765 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false