ethyl 3-(4-{[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]disulfanyl}phenyl)-2,2-dimethylpropanoate

• ChemBase ID: 173703
• Molecular Formular: C26H34O4S2
• Molecular Mass: 474.67576
• Monoisotopic Mass: 474.18985157
• SMILES: c1(ccc(cc1)SSc1ccc(cc1)CC(C(=O)OCC)(C)C)CC(C(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)SSc1ccc(cc1)CC(C(=O)OCC)(C)C)(C)C
• InChI: InChI=1S/C26H34O4S2/c1-7-29-23(27)25(3,4)17-19-9-13-21(14-10-19)31-32-22-15-11-20(12-16-22)18-26(5,6)24(28)30-8-2/h9-16H,7-8,17-18H2,1-6H3
• InChIKey: KMCIXBUBEZRPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-{[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]disulfanyl}phenyl)-2,2-dimethylpropanoate
• IUPAC Traditional name: ethyl 3-(4-{[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]disulfanyl}phenyl)-2,2-dimethylpropanoate
• Synonyms: 4,4'-Dithiobis[α,α-dimethyl-benzenepropanoic Acid] Diethyl Ester; 4-[(2-Methyl-2-ethoxycarbonyl)propyl]phenyl Disulfide

Database IDs

• CAS Number: 887407-07-0
• PubChem SID: 164229613
• PubChem CID: 4118327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.941784
• LogD (pH = 7.4): 7.941784
• Log P: 7.941784
• Molar Refractivity: 131.4638 cm^3
• Polarizability: 53.337105 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil