1-(4-chlorobenzenesulfonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 11326
• Molecular Formular: C12H13ClO4S
• Molecular Mass: 288.74722
• Monoisotopic Mass: 288.02230758
• SMILES: C1CCC(C1)(C(=O)O)S(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1(CCCC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClO4S/c13-9-3-5-10(6-4-9)18(16,17)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
• InChIKey: UVFIGUUIPQNZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(4-Chloro-benzenesulfonyl)-cyclopentane-carboxylic acid; 1-[(4-chlorophenyl)sulfonyl]cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD03701697
• PubChem SID: 160974633
• PubChem CID: 763196

CALCULATED PROPERTIES

• Acid pKa: 3.111452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57499206
• LogD (pH = 7.4): -0.5247679
• Log P: 2.934999
• Molar Refractivity: 67.155 cm^3
• Polarizability: 27.280123 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.656

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%