3-(cyclopropylsulfamoyl)-4-fluorobenzoic acid

• ChemBase ID: 255403
• Molecular Formular: C10H10FNO4S
• Molecular Mass: 259.2541032
• Monoisotopic Mass: 259.03145703
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)NC1CC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NC1CC1)F
• InChI: InChI=1S/C10H10FNO4S/c11-8-4-1-6(10(13)14)5-9(8)17(15,16)12-7-2-3-7/h1,4-5,7,12H,2-3H2,(H,13,14)
• InChIKey: NHDVPJCXYONAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)-4-fluorobenzoic acid
• Synonyms: 3-[(cyclopropylamino)sulfonyl]-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09041521
• PubChem SID: 164311313
• PubChem CID: 16768047

CALCULATED PROPERTIES

• Acid pKa: 3.9156978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52197504
• LogD (pH = 7.4): -2.1545727
• Log P: 1.068802
• Molar Refractivity: 57.7964 cm^3
• Polarizability: 22.620916 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%