6-(piperidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 231941
• Molecular Formular: C11H14N4O3S
• Molecular Mass: 282.31886
• Monoisotopic Mass: 282.07866133
• SMILES: S(=O)(=O)(c1cc2n(nnc2cc1)O)N1CCCCC1
• Canonical SMILES: On1nnc2c1cc(cc2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H14N4O3S/c16-15-11-8-9(4-5-10(11)12-13-15)19(17,18)14-6-2-1-3-7-14/h4-5,8,16H,1-3,6-7H2
• InChIKey: SZUMYZPHCJEKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 6-(piperidine-1-sulfonyl)-1,2,3-benzotriazol-1-ol
• Synonyms: 6-(Piperidine-1-sulfonyl)-benzotriazol-1-ol

Database IDs

• MDL Number: MFCD03985190
• PubChem SID: 164287851
• PubChem CID: 2440031

CALCULATED PROPERTIES

• Acid pKa: 5.878243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3815941
• LogD (pH = 7.4): -0.9451324
• Log P: 0.53272617
• Molar Refractivity: 80.2353 cm^3
• Polarizability: 28.189814 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%