1-(ethanesulfonyl)-4-isocyanatopiperidine

• ChemBase ID: 268651
• Molecular Formular: C8H14N2O3S
• Molecular Mass: 218.27336
• Monoisotopic Mass: 218.07251332
• SMILES: S(=O)(=O)(N1CCC(N=C=O)CC1)CC
• Canonical SMILES: O=C=NC1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C8H14N2O3S/c1-2-14(12,13)10-5-3-8(4-6-10)9-7-11/h8H,2-6H2,1H3
• InChIKey: XYRHASQSDQWRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-isocyanatopiperidine
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-isocyanatopiperidine
• Synonyms: 1-(ethanesulfonyl)-4-isocyanatopiperidine

Database IDs

• MDL Number: MFCD09931328
• PubChem SID: 164324561
• PubChem CID: 24692942

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7848831
• LogD (pH = 7.4): -0.7848831
• Log P: -0.7848831
• Molar Refractivity: 51.5339 cm^3
• Polarizability: 20.659431 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.333

Product Information

• Purity: 95%