5-(1H-1,2,3,4-tetrazol-5-yl)thiophene-2-sulfonyl chloride

• ChemBase ID: 63090
• Molecular Formular: C5H3ClN4O2S2
• Molecular Mass: 250.68592
• Monoisotopic Mass: 249.93859504
• SMILES: S(=O)(=O)(c1sc(c2nnn[nH]2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(s1)c1nnn[nH]1
• InChI: InChI=1S/C5H3ClN4O2S2/c6-14(11,12)4-2-1-3(13-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)
• InChIKey: CRGNDNVYOIZJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,2,3,4-tetrazol-5-yl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-(1H-1,2,3,4-tetrazol-5-yl)thiophene-2-sulfonyl chloride
• Synonyms: 5-(1H-Tetrazol-5-yl)thiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 924964-21-6
• MDL Number: MFCD09263262
• PubChem SID: 162028829
• PubChem CID: 52911272

CALCULATED PROPERTIES

• Acid pKa: 3.6666605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27060416
• LogD (pH = 7.4): -0.46530095
• Log P: 1.143253
• Molar Refractivity: 63.6642 cm^3
• Polarizability: 20.693909 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%