3-(3,5-dimethoxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 430114
• Molecular Formular: C19H21NO7S
• Molecular Mass: 407.43754
• Monoisotopic Mass: 407.10387302
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc(cc(c2)OC)OC)c1)N1CCOCC1
• Canonical SMILES: COc1cc(OC)cc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H21NO7S/c1-25-16-8-14(9-17(12-16)26-2)13-7-15(19(21)22)11-18(10-13)28(23,24)20-3-5-27-6-4-20/h7-12H,3-6H2,1-2H3,(H,21,22)
• InChIKey: BLMOZNRSPGHWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethoxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(3,5-dimethoxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3',5'-dimethoxy-5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.66511
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.03491488
• LogD (pH = 7.4): -1.5216006
• Log P: 1.797594
• Molar Refractivity: 102.4026 cm^3
• Polarizability: 41.282543 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.5
• LOG S: -4.3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5