1-(benzenesulfonyl)-3-isocyanatopiperidine

• ChemBase ID: 260408
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: S(=O)(=O)(N1CC(N=C=O)CCC1)c1ccccc1
• Canonical SMILES: O=C=NC1CCCN(C1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H14N2O3S/c15-10-13-11-5-4-8-14(9-11)18(16,17)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-9H2
• InChIKey: WZRWQDIIBFKJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-isocyanatopiperidine
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-isocyanatopiperidine
• Synonyms: 1-(benzenesulfonyl)-3-isocyanatopiperidine

Database IDs

• MDL Number: MFCD09739051
• PubChem SID: 164316318
• PubChem CID: 16792253

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2780488
• LogD (pH = 7.4): 1.2780488
• Log P: 1.2780488
• Molar Refractivity: 66.5897 cm^3
• Polarizability: 26.464727 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%