6-methanesulfonyl-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 233850
• Molecular Formular: C7H7N3O3S
• Molecular Mass: 213.21378
• Monoisotopic Mass: 213.0208121
• SMILES: n1n(c2cc(S(=O)(=O)C)ccc2n1)O
• Canonical SMILES: On1nnc2c1cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C7H7N3O3S/c1-14(12,13)5-2-3-6-7(4-5)10(11)9-8-6/h2-4,11H,1H3
• InChIKey: NRPKIXCTALATKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 6-methanesulfonyl-1,2,3-benzotriazol-1-ol
• Synonyms: 6-(methylsulfonyl)-1H-1,2,3-benzotriazol-1-ol

Database IDs

• MDL Number: MFCD04625500
• PubChem SID: 164289760
• PubChem CID: 2405190

CALCULATED PROPERTIES

• Acid pKa: 5.8910995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67811227
• LogD (pH = 7.4): -1.9976516
• Log P: -0.53071433
• Molar Refractivity: 60.1456 cm^3
• Polarizability: 20.429668 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.953

Product Information

• Purity: 95%