3-cyanopropane-1-sulfonamide

• ChemBase ID: 244312
• Molecular Formular: C4H8N2O2S
• Molecular Mass: 148.18352
• Monoisotopic Mass: 148.03064851
• SMILES: S(=O)(=O)(N)CCCC#N
• Canonical SMILES: N#CCCCS(=O)(=O)N
• InChI: InChI=1S/C4H8N2O2S/c5-3-1-2-4-9(6,7)8/h1-2,4H2,(H2,6,7,8)
• InChIKey: GRLBVVXKOWNAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanopropane-1-sulfonamide
• IUPAC Traditional name: 3-cyanopropane-1-sulfonamide
• Synonyms: 3-cyanopropane-1-sulfonamide

Database IDs

• MDL Number: MFCD12776347
• PubChem SID: 164300222
• PubChem CID: 11557316

CALCULATED PROPERTIES

• Acid pKa: 11.49999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3214545
• LogD (pH = 7.4): -1.3214847
• Log P: -1.3214542
• Molar Refractivity: 32.709 cm^3
• Polarizability: 13.375513 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -1.325

Product Information

• Purity: 95%