1-{[5-(chloromethyl)furan-2-yl]sulfonyl}pyrrolidine

• ChemBase ID: 258002
• Molecular Formular: C9H12ClNO3S
• Molecular Mass: 249.71448
• Monoisotopic Mass: 249.02264193
• SMILES: S(=O)(=O)(c1oc(cc1)CCl)N1CCCC1
• Canonical SMILES: ClCc1ccc(o1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H12ClNO3S/c10-7-8-3-4-9(14-8)15(12,13)11-5-1-2-6-11/h3-4H,1-2,5-7H2
• InChIKey: ITIWKPRYBBDOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(chloromethyl)furan-2-yl]sulfonyl}pyrrolidine
• IUPAC Traditional name: 1-[5-(chloromethyl)furan-2-ylsulfonyl]pyrrolidine
• Synonyms: 1-{[5-(chloromethyl)-2-furyl]sulfonyl}pyrrolidine

Database IDs

• MDL Number: MFCD11505593
• PubChem SID: 164313912
• PubChem CID: 39870332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1692059
• LogD (pH = 7.4): 1.1692059
• Log P: 1.1692059
• Molar Refractivity: 57.0614 cm^3
• Polarizability: 22.92094 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%