4-isocyanato-1-methanesulfonylpiperidine

• ChemBase ID: 258641
• Molecular Formular: C7H12N2O3S
• Molecular Mass: 204.24678
• Monoisotopic Mass: 204.05686325
• SMILES: S(=O)(=O)(N1CCC(N=C=O)CC1)C
• Canonical SMILES: O=C=NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H12N2O3S/c1-13(11,12)9-4-2-7(3-5-9)8-6-10/h7H,2-5H2,1H3
• InChIKey: DVRFZFNTDSRPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1-methanesulfonylpiperidine
• IUPAC Traditional name: 4-isocyanato-1-methanesulfonylpiperidine
• Synonyms: 4-isocyanato-1-methanesulfonylpiperidine

Database IDs

• MDL Number: MFCD09949865
• PubChem SID: 164314551
• PubChem CID: 24710114

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2938802
• LogD (pH = 7.4): -1.2938802
• Log P: -1.2938802
• Molar Refractivity: 46.6615 cm^3
• Polarizability: 18.841778 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -1.611

Product Information

• Purity: 95%