6-(morpholine-4-sulfonyl)-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 231936
• Molecular Formular: C10H12N4O4S
• Molecular Mass: 284.29168
• Monoisotopic Mass: 284.05792588
• SMILES: S(=O)(=O)(c1cc2n(nnc2cc1)O)N1CCOCC1
• Canonical SMILES: On1nnc2c1cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H12N4O4S/c15-14-10-7-8(1-2-9(10)11-12-14)19(16,17)13-3-5-18-6-4-13/h1-2,7,15H,3-6H2
• InChIKey: DRTKWKYMHRDNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholine-4-sulfonyl)-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 6-(morpholine-4-sulfonyl)-1,2,3-benzotriazol-1-ol
• Synonyms: 6-(Morpholine-4-sulfonyl)-benzotriazol-1-ol

Database IDs

• MDL Number: MFCD03985181
• PubChem SID: 164287846
• PubChem CID: 2440007

CALCULATED PROPERTIES

• Acid pKa: 5.8769174
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6876619
• LogD (pH = 7.4): -2.0151234
• Log P: -0.53614044
• Molar Refractivity: 77.1678 cm^3
• Polarizability: 27.097298 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.171

Product Information

• Purity: 95%