3-(cyclopropylsulfamoyl)-2,6-difluorobenzoic acid

• ChemBase ID: 270985
• Molecular Formular: C10H9F2NO4S
• Molecular Mass: 277.2445664
• Monoisotopic Mass: 277.02203521
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)F)F)NC1CC1
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H9F2NO4S/c11-6-3-4-7(9(12)8(6)10(14)15)18(16,17)13-5-1-2-5/h3-5,13H,1-2H2,(H,14,15)
• InChIKey: NAXRROLDLRAYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)-2,6-difluorobenzoic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)-2,6-difluorobenzoic acid
• Synonyms: 3-(cyclopropylsulfamoyl)-2,6-difluorobenzoic acid

Database IDs

• MDL Number: MFCD11522359
• PubChem SID: 164326895
• PubChem CID: 30058148

CALCULATED PROPERTIES

• Acid pKa: 2.1997137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8881592
• LogD (pH = 7.4): -2.3527074
• Log P: 1.211504
• Molar Refractivity: 58.0128 cm^3
• Polarizability: 22.474422 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%