5-tert-butyl-4H-1,2,4-triazole-3-sulfonyl chloride

• ChemBase ID: 247628
• Molecular Formular: C6H10ClN3O2S
• Molecular Mass: 223.6805
• Monoisotopic Mass: 223.01822526
• SMILES: c1(S(=O)(=O)Cl)[nH]c(nn1)C(C)(C)C
• Canonical SMILES: CC(c1nnc([nH]1)S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C6H10ClN3O2S/c1-6(2,3)4-8-5(10-9-4)13(7,11)12/h1-3H3,(H,8,9,10)
• InChIKey: GEXZYDSRMARZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4H-1,2,4-triazole-3-sulfonyl chloride
• IUPAC Traditional name: 5-tert-butyl-4H-1,2,4-triazole-3-sulfonyl chloride
• Synonyms: 5-tert-butyl-4H-1,2,4-triazole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200319
• PubChem SID: 164303538
• PubChem CID: 23337886

CALCULATED PROPERTIES

• Acid pKa: 4.3739576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7075259
• LogD (pH = 7.4): 0.53857404
• Log P: 1.4474783
• Molar Refractivity: 51.0396 cm^3
• Polarizability: 19.789242 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.272

Product Information

• Purity: 95%