1-trifluoromethanesulfonyl-1H-1,2,3-benzotriazole

• ChemBase ID: 94968
• Molecular Formular: C7H4F3N3O2S
• Molecular Mass: 251.1857696
• Monoisotopic Mass: 250.99763204
• SMILES: n1(c2c(cccc2)nn1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)n1nnc2c1cccc2
• InChI: InChI=1S/C7H4F3N3O2S/c8-7(9,10)16(14,15)13-6-4-2-1-3-5(6)11-12-13/h1-4H
• InChIKey: QTTZLMGXPHZYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-trifluoromethanesulfonyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-trifluoromethanesulfonyl-1,2,3-benzotriazole
• Synonyms: 1-(Trifluoromethyl)sulphonyl-1H-benzotriazole

Database IDs

• MDL Number: MFCD00963686
• PubChem SID: 162081620
• PubChem CID: 3692410

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.22454
• LogD (pH = 7.4): 2.2245407
• Log P: 2.2245407
• Molar Refractivity: 47.3798 cm^3
• Polarizability: 19.337849 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive