5-(chloromethyl)-1-(4-methanesulfonylphenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 262123
• Molecular Formular: C9H9ClN4O2S
• Molecular Mass: 272.71136
• Monoisotopic Mass: 272.01347423
• SMILES: n1(c(nnn1)CCl)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: ClCc1nnnn1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H9ClN4O2S/c1-17(15,16)8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
• InChIKey: BHBNOEHNPPKVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(4-methanesulfonylphenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-(4-methanesulfonylphenyl)-1,2,3,4-tetrazole
• Synonyms: 5-(chloromethyl)-1-(4-methanesulfonylphenyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11134271
• PubChem SID: 164318033
• PubChem CID: 43134776

CALCULATED PROPERTIES

• Acid pKa: 19.738317
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5113872
• LogD (pH = 7.4): 0.5113872
• Log P: 0.5113872
• Molar Refractivity: 66.1904 cm^3
• Polarizability: 25.40669 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.285

Product Information

• Purity: 95%