3-(morpholine-4-sulfonyl)-5-phenylbenzoic acid

• ChemBase ID: 727119
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccccc1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C17H17NO5S/c19-17(20)15-10-14(13-4-2-1-3-5-13)11-16(12-15)24(21,22)18-6-8-23-9-7-18/h1-5,10-12H,6-9H2,(H,19,20)
• InChIKey: OUKILBAMDCVNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-5-phenylbenzoic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-5-phenylbenzoic acid
• Synonyms: 5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.667526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28276098
• LogD (pH = 7.4): -1.2053294
• Log P: 2.1129365
• Molar Refractivity: 89.4762 cm^3
• Polarizability: 36.20806 Å^3
• Polar Surface Area: 83.91 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: 3.08
• LOG S: -4.36
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3