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

• ChemBase ID: 655052
• Molecular Formular: C17H15F2NO5S
• Molecular Mass: 383.3665064
• Monoisotopic Mass: 383.06390003
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc(cc(c2)F)F)c1)N1CCOCC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H15F2NO5S/c18-14-6-12(7-15(19)10-14)11-5-13(17(21)22)9-16(8-11)26(23,24)20-1-3-25-4-2-20/h5-10H,1-4H2,(H,21,22)
• InChIKey: BXNFPBGHVSXTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6647446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5654785
• LogD (pH = 7.4): -0.9209944
• Log P: 2.3983405
• Molar Refractivity: 89.909 cm^3
• Polarizability: 35.676266 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: 3.17
• LOG S: -4.7
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3