3-(1-benzofuran-2-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 734152
• Molecular Formular: C18H17NO6S
• Molecular Mass: 375.39568
• Monoisotopic Mass: 375.07765827
• SMILES: S(=O)(=O)(c1cc(c2oc3c(c2)cccc3)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C18H17NO6S/c1-24-7-6-19-26(22,23)15-9-13(8-14(10-15)18(20)21)17-11-12-4-2-3-5-16(12)25-17/h2-5,8-11,19H,6-7H2,1H3,(H,20,21)
• InChIKey: PZTCYAHAPQKRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3-(1-benzofuran-2-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6136692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25772947
• LogD (pH = 7.4): -1.1992465
• Log P: 2.13991
• Molar Refractivity: 95.2671 cm^3
• Polarizability: 39.473423 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: 3.6
• LOG S: -5.01
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6