3-(4-hydroxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 522989
• Molecular Formular: C17H17NO6S
• Molecular Mass: 363.38498
• Monoisotopic Mass: 363.07765827
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)O)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H17NO6S/c19-15-3-1-12(2-4-15)13-9-14(17(20)21)11-16(10-13)25(22,23)18-5-7-24-8-6-18/h1-4,9-11,19H,5-8H2,(H,20,21)
• InChIKey: HMTGHJMWVOWUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6681397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.020231191
• LogD (pH = 7.4): -1.5102214
• Log P: 1.8093712
• Molar Refractivity: 91.4571 cm^3
• Polarizability: 36.83549 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.31
• LOG S: -3.24
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3