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

• ChemBase ID: 64845
• Molecular Formular: C2H4N4O2S
• Molecular Mass: 148.14376
• Monoisotopic Mass: 148.00549639
• SMILES: [nH]1nnnc1S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1nnn[nH]1
• InChI: InChI=1S/C2H4N4O2S/c1-9(7,8)2-3-5-6-4-2/h1H3,(H,3,4,5,6)
• InChIKey: IURGLLWWASFDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21744-55-8
• MDL Number: MFCD07432800
• PubChem SID: 162030584
• PubChem CID: 4770986

CALCULATED PROPERTIES

• Acid pKa: 0.3852302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8580165
• LogD (pH = 7.4): -2.8581479
• Log P: -1.2464058
• Molar Refractivity: 31.7955 cm^3
• Polarizability: 11.689992 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%