2-(cyclopentylsulfanyl)-5-methylbenzoic acid

• ChemBase ID: 247425
• Molecular Formular: C13H16O2S
• Molecular Mass: 236.32994
• Monoisotopic Mass: 236.08710075
• SMILES: c1(c(SC2CCCC2)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)SC1CCCC1
• InChI: InChI=1S/C13H16O2S/c1-9-6-7-12(11(8-9)13(14)15)16-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
• InChIKey: XKYZIRKTTULULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylsulfanyl)-5-methylbenzoic acid
• IUPAC Traditional name: 2-(cyclopentylsulfanyl)-5-methylbenzoic acid
• Synonyms: 2-(cyclopentylsulfanyl)-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD18270201
• PubChem SID: 164303335
• PubChem CID: 63114480

CALCULATED PROPERTIES

• Acid pKa: 3.4044006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8362479
• LogD (pH = 7.4): 0.517814
• Log P: 3.9196131
• Molar Refractivity: 67.6259 cm^3
• Polarizability: 25.941174 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.779

Product Information

• Purity: 95%