3-(4-methoxyphenyl)-5-(thiomorpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 660374
• Molecular Formular: C18H19NO5S2
• Molecular Mass: 393.47716
• Monoisotopic Mass: 393.07046471
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)OC)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)C(=O)O
• InChI: InChI=1S/C18H19NO5S2/c1-24-16-4-2-13(3-5-16)14-10-15(18(20)21)12-17(11-14)26(22,23)19-6-8-25-9-7-19/h2-5,10-12H,6-9H2,1H3,(H,20,21)
• InChIKey: BNCFMOCJWIINDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 4'-methoxy-5-(thiomorpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.668172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7053727
• LogD (pH = 7.4): -0.7830927
• Log P: 2.5349245
• Molar Refractivity: 102.225 cm^3
• Polarizability: 41.093487 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -5.26