2-[(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)sulfanyl]benzoic acid

• ChemBase ID: 230764
• Molecular Formular: C19H26O4S
• Molecular Mass: 350.47234
• Monoisotopic Mass: 350.15518031
• SMILES: c1(C(=O)O)c(SCC(=O)OC2C(CCC(C2)C)C(C)C)cccc1
• Canonical SMILES: CC1CCC(C(C1)OC(=O)CSc1ccccc1C(=O)O)C(C)C
• InChI: InChI=1S/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)
• InChIKey: GZPWQYNLYYAAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-({2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}sulfanyl)benzoic acid
• Synonyms: 2-(2-Isopropyl-5-methyl-cyclohexyloxycarbonylmethylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD03949340
• PubChem SID: 164286674
• PubChem CID: 3853649

CALCULATED PROPERTIES

• Acid pKa: 3.3920832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.659297
• LogD (pH = 7.4): 1.3495364
• Log P: 4.7544394
• Molar Refractivity: 96.2584 cm^3
• Polarizability: 37.84221 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 5.364

Product Information

• Purity: 95%