4-benzoyl-N-[2-(methanesulfonylsulfanyl)ethyl]benzamide

• ChemBase ID: 161269
• Molecular Formular: C17H17NO4S2
• Molecular Mass: 363.45118
• Monoisotopic Mass: 363.05990003
• SMILES: c1cccc(c1)C(=O)c1ccc(cc1)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)c1ccccc1)NCCSS(=O)(=O)C
• InChI: InChI=1S/C17H17NO4S2/c1-24(21,22)23-12-11-18-17(20)15-9-7-14(8-10-15)16(19)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,20)
• InChIKey: YIUXLJAIGUUOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-N-[2-(methanesulfonylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 4-benzoyl-N-[2-(methanesulfonylsulfanyl)ethyl]benzamide
• Synonyms: Benzophenone-4-carboxamidoethyl Methanethiosulfonate

Database IDs

• CAS Number: 887352-65-0
• PubChem SID: 162255404
• PubChem CID: 4229286

CALCULATED PROPERTIES

• Acid pKa: 14.3946905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0192199
• LogD (pH = 7.4): 2.01922
• Log P: 2.01922
• Molar Refractivity: 96.2627 cm^3
• Polarizability: 37.65222 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 141-143°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B205275

A membrane permeable, bifunctional conjugate containing a photo reactive benzophenone group,and an MTS function for SH coupling.

REFERENCES

• Horn, R., et al.: J. Gen. Physiol., 116, 461 (2000)