3-(furan-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 404778
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cocc2)c1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)c1cocc1
• InChI: InChI=1S/C15H15NO5S/c17-15(18)13-7-12(11-3-6-21-10-11)8-14(9-13)22(19,20)16-4-1-2-5-16/h3,6-10H,1-2,4-5H2,(H,17,18)
• InChIKey: KCSJHODGMOCKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(furan-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-(3-furyl)-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.657058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.037194762
• LogD (pH = 7.4): -1.4447868
• Log P: 1.87748
• Molar Refractivity: 80.4561 cm^3
• Polarizability: 32.41199 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -4.08
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3