1-[4-(chlorosulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 256144
• Molecular Formular: C11H10ClNO5S
• Molecular Mass: 303.7188
• Monoisotopic Mass: 302.99682111
• SMILES: S(=O)(=O)(c1ccc(N2C(=O)CC(C2)C(=O)O)cc1)Cl
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H10ClNO5S/c12-19(17,18)9-3-1-8(2-4-9)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: WVJRJNYICGIAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chlorosulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(chlorosulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-(chlorosulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10686777
• PubChem SID: 164312054
• PubChem CID: 43810615

CALCULATED PROPERTIES

• Acid pKa: 3.0654209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7756189
• LogD (pH = 7.4): -2.8393111
• Log P: 0.62698025
• Molar Refractivity: 67.2123 cm^3
• Polarizability: 26.774338 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -0.251

Product Information

• Purity: 95%