methyl 4-{[4-(methoxycarbonyl)phenyl]disulfanyl}benzoate

• ChemBase ID: 52910
• Molecular Formular: C16H14O4S2
• Molecular Mass: 334.40996
• Monoisotopic Mass: 334.03335093
• SMILES: c1cc(ccc1C(=O)OC)SSc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)SSc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C16H14O4S2/c1-19-15(17)11-3-7-13(8-4-11)21-22-14-9-5-12(6-10-14)16(18)20-2/h3-10H,1-2H3
• InChIKey: VGCZYLQMVYJBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-(methoxycarbonyl)phenyl]disulfanyl}benzoate
• IUPAC Traditional name: methyl 4-{[4-(methoxycarbonyl)phenyl]disulfanyl}benzoate
• Synonyms: Bis-p-methoxycarbonyl-phenyl disulfide

Database IDs

• CAS Number: 35190-68-2
• MDL Number: MFCD02683318
• PubChem SID: 162057673
• PubChem CID: 3476987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.580699
• LogD (pH = 7.4): 4.580699
• Log P: 4.580699
• Molar Refractivity: 86.5108 cm^3
• Polarizability: 34.874634 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%