3-(2,3-difluorophenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 674125
• Molecular Formular: C16H15F2NO5S
• Molecular Mass: 371.3558064
• Monoisotopic Mass: 371.06390003
• SMILES: S(=O)(=O)(c1cc(c2c(c(F)ccc2)F)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C16H15F2NO5S/c1-24-6-5-19-25(22,23)12-8-10(7-11(9-12)16(20)21)13-3-2-4-14(17)15(13)18/h2-4,7-9,19H,5-6H2,1H3,(H,20,21)
• InChIKey: OLKMDULKHKYUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-difluorophenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(2,3-difluorophenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 2',3'-difluoro-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6526544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5016431
• LogD (pH = 7.4): -0.97853905
• Log P: 2.3461893
• Molar Refractivity: 86.9813 cm^3
• Polarizability: 34.562054 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.44
• LOG S: -4.84
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6