6-trifluoromethanesulfonyl-1H-1,3-benzodiazol-1-ol

• ChemBase ID: 232509
• Molecular Formular: C8H5F3N2O3S
• Molecular Mass: 266.1971096
• Monoisotopic Mass: 265.99729769
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc2n(cnc2cc1)O
• Canonical SMILES: On1cnc2c1cc(cc2)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2O3S/c9-8(10,11)17(15,16)5-1-2-6-7(3-5)13(14)4-12-6/h1-4,14H
• InChIKey: LORIRSIQDSQHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-trifluoromethanesulfonyl-1H-1,3-benzodiazol-1-ol
• IUPAC Traditional name: 6-trifluoromethanesulfonyl-1,3-benzodiazol-1-ol
• Synonyms: 6-[(trifluoromethyl)sulfonyl]-1H-benzimidazol-1-ol

Database IDs

• MDL Number: MFCD04624253
• PubChem SID: 164288419
• PubChem CID: 2400464

CALCULATED PROPERTIES

• Acid pKa: 9.348279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5276638
• LogD (pH = 7.4): 1.5249345
• Log P: 1.5359181
• Molar Refractivity: 51.9774 cm^3
• Polarizability: 20.789478 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%