5-methanesulfonyl-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 260793
• Molecular Formular: C3H6N4O2S
• Molecular Mass: 162.17034
• Monoisotopic Mass: 162.02114645
• SMILES: c1(n(nnn1)C)S(=O)(=O)C
• Canonical SMILES: Cn1nnnc1S(=O)(=O)C
• InChI: InChI=1S/C3H6N4O2S/c1-7-3(4-5-6-7)10(2,8)9/h1-2H3
• InChIKey: ZQIRCVJAEAYCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-methanesulfonyl-1-methyl-1,2,3,4-tetrazole
• Synonyms: 5-methanesulfonyl-1-methyl-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11205094
• PubChem SID: 164316703
• PubChem CID: 6421259

CALCULATED PROPERTIES

• Acid pKa: 19.098902
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1227298
• LogD (pH = 7.4): -1.1227298
• Log P: -1.1227298
• Molar Refractivity: 47.0115 cm^3
• Polarizability: 13.409775 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -1.278

Product Information

• Purity: 95%