4-(pyrrolidine-1-sulfonyl)benzoyl chloride

• ChemBase ID: 114625
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H12ClNO3S/c12-11(14)9-3-5-10(6-4-9)17(15,16)13-7-1-2-8-13/h3-6H,1-2,7-8H2
• InChIKey: YFGJTXSHQFLFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-sulfonyl)benzoyl chloride
• IUPAC Traditional name: 4-(pyrrolidine-1-sulfonyl)benzoyl chloride
• Synonyms: 4-(Piperidine-1-sulfonyl)-benzoyl chloride

Database IDs

• MDL Number: MFCD03975692
• PubChem SID: 162100644
• PubChem CID: 4736795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6233387
• LogD (pH = 7.4): 1.6233387
• Log P: 1.6233387
• Molar Refractivity: 66.665 cm^3
• Polarizability: 26.071676 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.761

Product Information

• Purity: 95+%