2-[(4-fluoro-3-nitrophenyl)sulfamoyl]acetic acid

• ChemBase ID: 263324
• Molecular Formular: C8H7FN2O6S
• Molecular Mass: 278.2143832
• Monoisotopic Mass: 278.00088517
• SMILES: S(=O)(=O)(CC(=O)O)Nc1cc([N+](=O)[O-])c(cc1)F
• Canonical SMILES: OC(=O)CS(=O)(=O)Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C8H7FN2O6S/c9-6-2-1-5(3-7(6)11(14)15)10-18(16,17)4-8(12)13/h1-3,10H,4H2,(H,12,13)
• InChIKey: VFZPNUBIVXEULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluoro-3-nitrophenyl)sulfamoyl]acetic acid
• IUPAC Traditional name: [(4-fluoro-3-nitrophenyl)sulfamoyl]acetic acid
• Synonyms: 2-[(4-fluoro-3-nitrophenyl)sulfamoyl]acetic acid

Database IDs

• MDL Number: MFCD11550711
• PubChem SID: 164319234
• PubChem CID: 43173006

CALCULATED PROPERTIES

• Acid pKa: 2.5531626
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.478963
• LogD (pH = 7.4): -3.1405895
• Log P: 0.3636221
• Molar Refractivity: 56.7383 cm^3
• Polarizability: 21.875076 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.78

Product Information

• Purity: 95%