2-(4-fluorobenzenesulfonamido)acetic acid

• ChemBase ID: 42693
• Molecular Formular: C8H8FNO4S
• Molecular Mass: 233.2168232
• Monoisotopic Mass: 233.01580696
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H8FNO4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: XAEAUZAGDOXYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-fluorobenzenesulfonamidoacetic acid
• Synonyms: 2-{[(4-Fluorophenyl)sulphonyl]amino}acetic acid; 2-{[(4-Fluorophenyl)sulfonyl]amino}acetic acid; {[(4-fluorophenyl)sulfonyl]amino}acetic acid; (4-Fluoro-benzenesulfonylamino)-acetic acid

Database IDs

• CAS Number: 13029-71-5
• MDL Number: MFCD02091617
• PubChem SID: 162047456
• PubChem CID: 730269

CALCULATED PROPERTIES

• Acid pKa: 2.6621614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3344386
• LogD (pH = 7.4): -3.0814204
• Log P: 0.4236379
• Molar Refractivity: 49.4136 cm^3
• Polarizability: 19.727785 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C; 158 - 160 °C; 158-160°C
• Partition Coefficient: 0.924
• Hydrophobicity(logP): 1.134

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%