2,5-dioxopyrrolidin-1-yl 8-(methanesulfonylsulfanyl)octanoate

• ChemBase ID: 177940
• Molecular Formular: C13H21NO6S2
• Molecular Mass: 351.43894
• Monoisotopic Mass: 351.0810294
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCCCCCCSS(=O)(=O)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C13H21NO6S2/c1-22(18,19)21-10-6-4-2-3-5-7-13(17)20-14-11(15)8-9-12(14)16/h2-10H2,1H3
• InChIKey: APKUXMFKVQNCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 8-(methanesulfonylsulfanyl)octanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 8-(methanesulfonylsulfanyl)octanoate
• Synonyms: MTS-8-NHS; N-Succinimidyloxycarbonylheptyl Methanethiosulfonate

Database IDs

• CAS Number: 887407-50-3
• PubChem SID: 164233850
• PubChem CID: 4251777

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0640485
• LogD (pH = 7.4): 1.0640485
• Log P: 1.0640485
• Molar Refractivity: 82.0095 cm^3
• Polarizability: 33.46667 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 57-59°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Moisture Sensitive: Desiccate

DETAILS

Toronto Research Chemicals - S691270

A heterobifunctional sulfhydryl cross-linking reagent.