3-[(2-methoxyethyl)sulfamoyl]-5-(1H-1,2,3-triazol-1-yl)benzoic acid

• ChemBase ID: 403993
• Molecular Formular: C12H14N4O5S
• Molecular Mass: 326.32836
• Monoisotopic Mass: 326.06849057
• SMILES: S(=O)(=O)(c1cc(n2nncc2)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ccnn1)C(=O)O
• InChI: InChI=1S/C12H14N4O5S/c1-21-5-3-14-22(19,20)11-7-9(12(17)18)6-10(8-11)16-4-2-13-15-16/h2,4,6-8,14H,3,5H2,1H3,(H,17,18)
• InChIKey: KKJFOYDYTUMCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethyl)sulfamoyl]-5-(1H-1,2,3-triazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-[(2-methoxyethyl)sulfamoyl]-5-(1,2,3-triazol-1-yl)benzoic acid
• Synonyms: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(1H-1,2,3-triazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6030972
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7742394
• LogD (pH = 7.4): -3.224289
• Log P: 0.118502714
• Molar Refractivity: 78.131 cm^3
• Polarizability: 30.502718 Å^3
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.64
• LOG S: -2.13
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 6