1-(thiophene-2-sulfonyl)pyrrolidine-2-carbonyl chloride

• ChemBase ID: 116335
• Molecular Formular: C9H10ClNO3S2
• Molecular Mass: 279.7636
• Monoisotopic Mass: 278.97906287
• SMILES: S(=O)(=O)(N1C(C(=O)Cl)CCC1)c1sccc1
• Canonical SMILES: ClC(=O)C1CCCN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C9H10ClNO3S2/c10-9(12)7-3-1-5-11(7)16(13,14)8-4-2-6-15-8/h2,4,6-7H,1,3,5H2
• InChIKey: RXDAUMNIYBMILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)pyrrolidine-2-carbonyl chloride
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)pyrrolidine-2-carbonyl chloride
• Synonyms: 1-(2-Thienylsulfonyl)prolyl chloride

Database IDs

• MDL Number: MFCD09743223
• PubChem SID: 162101565
• PubChem CID: 24263473

CALCULATED PROPERTIES

• Acid pKa: 18.549995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6021334
• LogD (pH = 7.4): 1.6021334
• Log P: 1.6021334
• Molar Refractivity: 61.5044 cm^3
• Polarizability: 24.901033 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.223

Product Information

• Purity: 95+%