3-(furan-3-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 687305
• Molecular Formular: C14H15NO6S
• Molecular Mass: 325.337
• Monoisotopic Mass: 325.06200821
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cocc2)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccoc1)C(=O)O
• InChI: InChI=1S/C14H15NO6S/c1-20-5-3-15-22(18,19)13-7-11(10-2-4-21-9-10)6-12(8-13)14(16)17/h2,4,6-9,15H,3,5H2,1H3,(H,16,17)
• InChIKey: USZQSWWRHXVJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(furan-3-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3-(3-furyl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.657979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63837343
• LogD (pH = 7.4): -2.1216598
• Log P: 1.201031
• Molar Refractivity: 79.0619 cm^3
• Polarizability: 32.023888 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.16
• LOG S: -3.42
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6