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

• ChemBase ID: 802256
• Molecular Formular: C7H5ClN4O2S
• Molecular Mass: 244.6582
• Monoisotopic Mass: 243.9821741
• SMILES: c1(cc(ccc1)c1n[nH]nn1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc(c1)c1n[nH]nn1
• InChI: InChI=1S/C7H5ClN4O2S/c8-15(13,14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: VKJSATBJGQJEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,2,3,4-tetrazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(2H-1,2,3,4-tetrazol-5-yl)benzenesulfonyl chloride
• Synonyms: 3-(2H-TETRAZOL-5-YL)BENZENESULFONYL CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 7.4086323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9229115
• LogD (pH = 7.4): 1.6431626
• Log P: 1.928088
• Molar Refractivity: 67.6144 cm^3
• Polarizability: 21.821735 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%