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

• ChemBase ID: 268409
• Molecular Formular: C7H12N4O2S
• Molecular Mass: 216.26078
• Monoisotopic Mass: 216.06809664
• SMILES: c1(n(nnn1)C1CCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1nnnn1C1CCCC1
• InChI: InChI=1S/C7H12N4O2S/c1-14(12,13)7-8-9-10-11(7)6-4-2-3-5-6/h6H,2-5H2,1H3
• InChIKey: ZGNQLXAODYTLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105970
• PubChem SID: 164324319
• PubChem CID: 43163672

CALCULATED PROPERTIES

• Acid pKa: 19.09479
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.23197211
• LogD (pH = 7.4): 0.23197211
• Log P: 0.23197211
• Molar Refractivity: 63.4247 cm^3
• Polarizability: 19.943583 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%