(1-cyanocyclopentyl)methanesulfonamide

• ChemBase ID: 246414
• Molecular Formular: C7H12N2O2S
• Molecular Mass: 188.24738
• Monoisotopic Mass: 188.06194863
• SMILES: S(=O)(=O)(CC1(C#N)CCCC1)N
• Canonical SMILES: N#CC1(CCCC1)CS(=O)(=O)N
• InChI: InChI=1S/C7H12N2O2S/c8-5-7(3-1-2-4-7)6-12(9,10)11/h1-4,6H2,(H2,9,10,11)
• InChIKey: VJGKNJNAYXWJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-cyanocyclopentyl)methanesulfonamide
• IUPAC Traditional name: (1-cyanocyclopentyl)methanesulfonamide
• Synonyms: (1-cyanocyclopentyl)methanesulfonamide

Database IDs

• PubChem SID: 164302324
• PubChem CID: 71757987

CALCULATED PROPERTIES

• Acid pKa: 9.957705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08571679
• LogD (pH = 7.4): -0.08676709
• Log P: -0.08570338
• Molar Refractivity: 44.4293 cm^3
• Polarizability: 18.127157 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): -0.174

Product Information

• Purity: 95%