3-(2H-1,3-benzodioxol-5-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 476196
• Molecular Formular: C18H17NO7S
• Molecular Mass: 391.39508
• Monoisotopic Mass: 391.07257289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc2c(OCO2)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17NO7S/c20-18(21)14-7-13(12-1-2-16-17(10-12)26-11-25-16)8-15(9-14)27(22,23)19-3-5-24-6-4-19/h1-2,7-10H,3-6,11H2,(H,20,21)
• InChIKey: YALIFVVYDCNIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(morpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.5823568
• Log P: 1.73617
• Molar Refractivity: 95.2431 cm^3
• Polarizability: 38.73015 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6668482
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.09466027

供应商提供(Chembridge)

• Log P: 2.95
• LOG S: -4.57
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1