2-methyl-5-(3-methylpyrrolidine-1-carbonyl)furan-3-sulfonyl chloride

• ChemBase ID: 241223
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: c1(S(=O)(=O)Cl)cc(C(=O)N2CC(CC2)C)oc1C
• Canonical SMILES: CC1CCN(C1)C(=O)c1oc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C11H14ClNO4S/c1-7-3-4-13(6-7)11(14)9-5-10(8(2)17-9)18(12,15)16/h5,7H,3-4,6H2,1-2H3
• InChIKey: BLYWVFAYVHXOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-methylpyrrolidine-1-carbonyl)furan-3-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-5-(3-methylpyrrolidine-1-carbonyl)furan-3-sulfonyl chloride
• Synonyms: 2-methyl-5-(3-methylpyrrolidine-1-carbonyl)furan-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD21224663
• PubChem SID: 164297133
• PubChem CID: 65372899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2481195
• LogD (pH = 7.4): 1.2481195
• Log P: 1.2481195
• Molar Refractivity: 68.6772 cm^3
• Polarizability: 26.504066 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.537

Product Information

• Purity: 95%