1-[(5-chlorothiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 232757
• Molecular Formular: C9H10ClNO4S2
• Molecular Mass: 295.763
• Monoisotopic Mass: 294.97397749
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1sc(cc1)Cl
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C9H10ClNO4S2/c10-7-3-4-8(16-7)17(14,15)11-5-1-2-6(11)9(12)13/h3-4,6H,1-2,5H2,(H,12,13)
• InChIKey: UYVXUYVAIIWBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(5-chlorothiophen-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(5-chlorothien-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06255099
• PubChem SID: 164288667
• PubChem CID: 3871411

CALCULATED PROPERTIES

• Acid pKa: 3.0241394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60168207
• LogD (pH = 7.4): -1.6328113
• Log P: 1.8388443
• Molar Refractivity: 61.6106 cm^3
• Polarizability: 25.503746 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.072

Product Information

• Purity: 95%