methyl N-{5-[(4-fluorobenzenesulfonyl)oxy]-1H-1,3-benzodiazol-2-yl}carbamate

• ChemBase ID: 798398
• Molecular Formular: C15H12FN3O5S
• Molecular Mass: 365.3362832
• Monoisotopic Mass: 365.04816972
• SMILES: c1(ccc(cc1)F)S(=O)(=O)Oc1cc2c([nH]c(NC(=O)OC)n2)cc1
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-7-4-10(8-13(12)18-14)24-25(21,22)11-5-2-9(16)3-6-11/h2-8H,1H3,(H2,17,18,19,20)
• InChIKey: ZVIDWFUBDDXAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{5-[(4-fluorobenzenesulfonyl)oxy]-1H-1,3-benzodiazol-2-yl}carbamate
• IUPAC Traditional name: methyl N-{5-[(4-fluorobenzenesulfonyl)oxy]-1H-1,3-benzodiazol-2-yl}carbamate
• Synonyms: methyl 5-hydroxy-2-benzimidazolecarbamate p-fluorobenzenesulfonate

Database IDs

• CAS Number: 90509-02-7

CALCULATED PROPERTIES

• Acid pKa: 9.574799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1473975
• LogD (pH = 7.4): 3.157574
• Log P: 3.1602833
• Molar Refractivity: 86.0272 cm^3
• Polarizability: 34.3932 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%