5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride

• ChemBase ID: 254510
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)[nH]c1)Cl
• Canonical SMILES: O=C(c1[nH]cc(c1)S(=O)(=O)Cl)N1CCCC1
• InChI: InChI=1S/C9H11ClN2O3S/c10-16(14,15)7-5-8(11-6-7)9(13)12-3-1-2-4-12/h5-6,11H,1-4H2
• InChIKey: OWPFEQZTSUAQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
• IUPAC Traditional name: 5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
• Synonyms: 5-(pyrrolidin-1-ylcarbonyl)-1H-pyrrole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD09863284
• PubChem SID: 164310420
• PubChem CID: 42943776

CALCULATED PROPERTIES

• Acid pKa: 7.4639564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6187061
• LogD (pH = 7.4): 0.3667241
• Log P: 0.62322396
• Molar Refractivity: 61.3013 cm^3
• Polarizability: 23.714882 Å^3
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -1.717

Product Information

• Purity: 95%