2,5-dioxopyrrolidin-1-yl 6-(methanesulfonylsulfanyl)hexanoate

• ChemBase ID: 177942
• Molecular Formular: C11H17NO6S2
• Molecular Mass: 323.38578
• Monoisotopic Mass: 323.04972927
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCCCCSS(=O)(=O)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCSS(=O)(=O)C
• InChI: InChI=1S/C11H17NO6S2/c1-20(16,17)19-8-4-2-3-5-11(15)18-12-9(13)6-7-10(12)14/h2-8H2,1H3
• InChIKey: IVIKTTIJCNVVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 6-(methanesulfonylsulfanyl)hexanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 6-(methanesulfonylsulfanyl)hexanoate
• Synonyms: MTS-6-NHS; 6-[(Methanethisulfonyl)thio]hexanoic acid, N-succinimidyl ester; N-Succinimidyloxycarboxypentyl Methanethiosulfonate; Methanesulfonothioic Acid S-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl] Ester; N-Succinimidyloxycarbonylpentyl Methanethiosulfonate

Database IDs

• CAS Number: 76078-81-4
• PubChem SID: 164233852
• PubChem CID: 3614736

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1749112
• LogD (pH = 7.4): 0.1749112
• Log P: 0.1749112
• Molar Refractivity: 72.8075 cm^3
• Polarizability: 29.828117 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSOChloroform
• Apperance: Off-White Solid
• Melting Point: 64-67°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture Sensitive: Desiccate

DETAILS

Toronto Research Chemicals - S691290

A heterobifunctional sulfhydryl cross-linking reagent.