4-{[2-(chloromethyl)thiophen-3-yl]sulfonyl}morpholine

• ChemBase ID: 34256
• Molecular Formular: C9H12ClNO3S2
• Molecular Mass: 281.77948
• Monoisotopic Mass: 280.99471293
• SMILES: S(=O)(=O)(c1c(scc1)CCl)N1CCOCC1
• Canonical SMILES: ClCc1sccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C9H12ClNO3S2/c10-7-8-9(1-6-15-8)16(12,13)11-2-4-14-5-3-11/h1,6H,2-5,7H2
• InChIKey: QVRQULSURXMPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(chloromethyl)thiophen-3-yl]sulfonyl}morpholine
• IUPAC Traditional name: 4-[2-(chloromethyl)thiophen-3-ylsulfonyl]morpholine
• Synonyms: 4-{[2-(Chloromethyl)thien-3-yl]sulfonyl}morpholine

Database IDs

• MDL Number: MFCD12027036
• PubChem SID: 160997563
• PubChem CID: 25219449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3082517
• LogD (pH = 7.4): 1.3082517
• Log P: 1.3082517
• Molar Refractivity: 63.8406 cm^3
• Polarizability: 25.456715 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false