2-fluoro-5-sulfamoylbenzoic acid

• ChemBase ID: 238409
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)N
• Canonical SMILES: OC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C7H6FNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: MNNOFRJMHLQDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-fluoro-5-sulfamoylbenzoic acid
• Synonyms: 5-(aminosulfonyl)-2-fluorobenzoic acid

Database IDs

• CAS Number: 112887-25-9
• MDL Number: MFCD06355945
• PubChem SID: 164294319
• PubChem CID: 2492684

CALCULATED PROPERTIES

• Acid pKa: 2.9625516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1170359
• LogD (pH = 7.4): -3.1007004
• Log P: 0.37956142
• Molar Refractivity: 45.6885 cm^3
• Polarizability: 17.904678 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.332

Product Information

• Purity: 95%