1-[(5-chlorothiophen-2-yl)sulfonyl]pyrrolidine-2-carbonyl chloride

• ChemBase ID: 116336
• Molecular Formular: C9H9Cl2NO3S2
• Molecular Mass: 314.20866
• Monoisotopic Mass: 312.94009051
• SMILES: S(=O)(=O)(N1C(C(=O)Cl)CCC1)c1sc(cc1)Cl
• Canonical SMILES: ClC(=O)C1CCCN1S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C9H9Cl2NO3S2/c10-7-3-4-8(16-7)17(14,15)12-5-1-2-6(12)9(11)13/h3-4,6H,1-2,5H2
• InChIKey: GPGKMAXFXFFREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)sulfonyl]pyrrolidine-2-carbonyl chloride
• IUPAC Traditional name: 1-(5-chlorothiophen-2-ylsulfonyl)pyrrolidine-2-carbonyl chloride
• Synonyms: 1-[(5-Chloro-2-thienyl)sulfonyl]prolyl chloride

Database IDs

• MDL Number: MFCD09743224
• PubChem SID: 162101504
• PubChem CID: 45496411

CALCULATED PROPERTIES

• Acid pKa: 18.549995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.372174
• LogD (pH = 7.4): 2.372174
• Log P: 2.372174
• Molar Refractivity: 65.4691 cm^3
• Polarizability: 26.928703 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.513

Product Information

• Purity: 95+%