3-(pyrrolidine-1-carbonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 258573
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)Cl
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)Cl)N1CCCC1
• InChI: InChI=1S/C11H12ClNO3S/c12-17(15,16)10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
• InChIKey: FMDOFNIMTNIYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09809024
• PubChem SID: 164314483
• PubChem CID: 18072816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6233383
• LogD (pH = 7.4): 1.6233387
• Log P: 1.6233387
• Molar Refractivity: 66.665 cm^3
• Polarizability: 25.910978 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.731

Product Information

• Purity: 95%