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

• ChemBase ID: 267777
• Molecular Formular: C5H8N4O2S
• Molecular Mass: 188.20762
• Monoisotopic Mass: 188.03679652
• SMILES: c1(n(nnn1)C1CC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1nnnn1C1CC1
• InChI: InChI=1S/C5H8N4O2S/c1-12(10,11)5-6-7-8-9(5)4-2-3-4/h4H,2-3H2,1H3
• InChIKey: RVPOYAYBQNVHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212377
• PubChem SID: 164323687
• PubChem CID: 43163673

CALCULATED PROPERTIES

• Acid pKa: 19.09479
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6571652
• LogD (pH = 7.4): -0.6571652
• Log P: -0.6571652
• Molar Refractivity: 54.2227 cm^3
• Polarizability: 16.321594 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.694

Product Information

• Purity: 95%