4-[(2-chloropyridin-3-yl)sulfonyl]morpholine

• ChemBase ID: 75458
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: O=S(=O)(c1cccnc1Cl)N1CCOCC1
• Canonical SMILES: Clc1ncccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C9H11ClN2O3S/c10-9-8(2-1-3-11-9)16(13,14)12-4-6-15-7-5-12/h1-3H,4-7H2
• InChIKey: YCOYJCWIMIBSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloropyridin-3-yl)sulfonyl]morpholine
• IUPAC Traditional name: 4-(2-chloropyridin-3-ylsulfonyl)morpholine
• Synonyms: 2-Chloro-3-(morpholin-4-ylsulphonyl)pyridine; 4-[(2-Chloropyridin-3-yl)sulphonyl]morpholine 97%

Database IDs

• CAS Number: 60597-72-0
• MDL Number: MFCD09475837
• PubChem SID: 162040376
• PubChem CID: 12286953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41467768
• LogD (pH = 7.4): 0.41467768
• Log P: 0.41467768
• Molar Refractivity: 60.793 cm^3
• Polarizability: 24.138836 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-102°C

Safety Information

• Storage Warning: Irritant/Keep Cold