1-(2,5-dimethylbenzenesulfonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 252296
• Molecular Formular: C14H18O4S
• Molecular Mass: 282.35532
• Monoisotopic Mass: 282.09258006
• SMILES: S(=O)(=O)(C1(C(=O)O)CCCC1)c1c(ccc(c1)C)C
• Canonical SMILES: OC(=O)C1(CCCC1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C14H18O4S/c1-10-5-6-11(2)12(9-10)19(17,18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: ZQMMAZSLYLQABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylbenzenesulfonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethylbenzenesulfonyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-[(2,5-dimethylphenyl)sulfonyl]cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD08444267
• PubChem SID: 164308206
• PubChem CID: 16227151

CALCULATED PROPERTIES

• Acid pKa: 3.5071378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3729857
• LogD (pH = 7.4): -0.015444402
• Log P: 3.3577971
• Molar Refractivity: 72.4326 cm^3
• Polarizability: 28.859756 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%