5-[(carbamoylmethyl)sulfamoyl]-2-fluorobenzoic acid

• ChemBase ID: 255185
• Molecular Formular: C9H9FN2O5S
• Molecular Mass: 276.2415632
• Monoisotopic Mass: 276.02162062
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)NCC(=O)N
• Canonical SMILES: NC(=O)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C9H9FN2O5S/c10-7-2-1-5(3-6(7)9(14)15)18(16,17)12-4-8(11)13/h1-3,12H,4H2,(H2,11,13)(H,14,15)
• InChIKey: RVDZBXHTAXCYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(carbamoylmethyl)sulfamoyl]-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(carbamoylmethylsulfamoyl)-2-fluorobenzoic acid
• Synonyms: 5-{[(2-amino-2-oxoethyl)amino]sulfonyl}-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09041196
• PubChem SID: 164311095
• PubChem CID: 16767800

CALCULATED PROPERTIES

• Acid pKa: 2.9614253
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2233412
• LogD (pH = 7.4): -4.2063904
• Log P: -0.72572184
• Molar Refractivity: 58.492 cm^3
• Polarizability: 22.864672 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.197

Product Information

• Purity: 95%