4-[(4-isocyanatopiperidin-1-yl)sulfonyl]morpholine

• ChemBase ID: 241923
• Molecular Formular: C10H17N3O4S
• Molecular Mass: 275.32468
• Monoisotopic Mass: 275.09397704
• SMILES: S(=O)(=O)(N1CCC(N=C=O)CC1)N1CCOCC1
• Canonical SMILES: O=C=NC1CCN(CC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H17N3O4S/c14-9-11-10-1-3-12(4-2-10)18(15,16)13-5-7-17-8-6-13/h10H,1-8H2
• InChIKey: ORPHDDSAEVCISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-isocyanatopiperidin-1-yl)sulfonyl]morpholine
• IUPAC Traditional name: 4-(4-isocyanatopiperidin-1-ylsulfonyl)morpholine
• Synonyms: 4-[(4-isocyanatopiperidin-1-yl)sulfonyl]morpholine

Database IDs

• MDL Number: MFCD11538420
• PubChem SID: 164297833
• PubChem CID: 28785355

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.521083
• LogD (pH = 7.4): -1.521083
• Log P: -1.521083
• Molar Refractivity: 64.3041 cm^3
• Polarizability: 25.875502 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.076

Product Information

• Purity: 95%