1-(4-chlorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 230819
• Molecular Formular: C11H12ClNO5S
• Molecular Mass: 305.73468
• Monoisotopic Mass: 305.01247117
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc(cc1)Cl
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C11H12ClNO5S/c12-7-1-3-9(4-2-7)19(17,18)13-6-8(14)5-10(13)11(15)16/h1-4,8,10,14H,5-6H2,(H,15,16)
• InChIKey: AFRSUXWJUFUMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Chloro-benzenesulfonyl)-4-hydroxy-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03948991
• PubChem SID: 164286729
• PubChem CID: 2945073

CALCULATED PROPERTIES

• Acid pKa: 2.9105422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9646593
• LogD (pH = 7.4): -2.9055827
• Log P: 0.5787128
• Molar Refractivity: 67.5029 cm^3
• Polarizability: 27.313257 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%