4-fluoro-3-[(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 255404
• Molecular Formular: C10H10FNO4S
• Molecular Mass: 259.2541032
• Monoisotopic Mass: 259.03145703
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C10H10FNO4S/c1-2-5-12-17(15,16)9-6-7(10(13)14)3-4-8(9)11/h2-4,6,12H,1,5H2,(H,13,14)
• InChIKey: HKJXODOYNLXZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-fluoro-3-[(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 3-[(allylamino)sulfonyl]-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09041190
• PubChem SID: 164311314
• PubChem CID: 16767793

CALCULATED PROPERTIES

• Acid pKa: 3.9156823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25630578
• LogD (pH = 7.4): -1.888987
• Log P: 1.3344873
• Molar Refractivity: 59.7479 cm^3
• Polarizability: 23.063507 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.077

Product Information

• Purity: 95%