3-(cyclopropylsulfamoyl)-5-(furan-3-yl)benzoic acid

• ChemBase ID: 835629
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cocc2)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1cocc1
• InChI: InChI=1S/C14H13NO5S/c16-14(17)11-5-10(9-3-4-20-8-9)6-13(7-11)21(18,19)15-12-1-2-12/h3-8,12,15H,1-2H2,(H,16,17)
• InChIKey: WQLSMLUJPYMUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)-5-(furan-3-yl)benzoic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)-5-(furan-3-yl)benzoic acid
• Synonyms: 3-[(cyclopropylamino)sulfonyl]-5-(3-furyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.657917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12589327
• LogD (pH = 7.4): -1.6091487
• Log P: 1.713571
• Molar Refractivity: 75.2296 cm^3
• Polarizability: 30.5794 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -3.59
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4