2,5-dioxopyrrolidin-1-yl 4-(methanesulfonylsulfanyl)butanoate

• ChemBase ID: 177943
• Molecular Formular: C9H13NO6S2
• Molecular Mass: 295.33262
• Monoisotopic Mass: 295.01842914
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCCSS(=O)(=O)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCSS(=O)(=O)C
• InChI: InChI=1S/C9H13NO6S2/c1-18(14,15)17-6-2-3-9(13)16-10-7(11)4-5-8(10)12/h2-6H2,1H3
• InChIKey: QBMLLSNVYXTICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 4-(methanesulfonylsulfanyl)butanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 4-(methanesulfonylsulfanyl)butanoate
• Synonyms: Methanesulfonothioic Acid S-[4-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-4-oxobutyl] Ester; MTS-4-NHS; N-Succinimidyloxycarbonylpropyl Methanethiosulfonate

Database IDs

• CAS Number: 690632-55-4
• PubChem SID: 164233853
• PubChem CID: 4157493

CALCULATED PROPERTIES

• Acid pKa: 17.70912
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7142261
• LogD (pH = 7.4): -0.7142261
• Log P: -0.7142261
• Molar Refractivity: 63.6055 cm^3
• Polarizability: 26.201101 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: White Solid
• Melting Point: 78-80°C

Safety Information

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

DETAILS

Toronto Research Chemicals - S691300

A heterobifunctional sulfhydryl cross-linking reagent.