2,5-dioxopyrrolidin-1-yl 3-(methanesulfonylsulfanyl)propanoate

• ChemBase ID: 177939
• Molecular Formular: C8H11NO6S2
• Molecular Mass: 281.30604
• Monoisotopic Mass: 281.00277908
• SMILES: CS(=O)(=O)SCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCSS(=O)(=O)C
• InChI: InChI=1S/C8H11NO6S2/c1-17(13,14)16-5-4-8(12)15-9-6(10)2-3-7(9)11/h2-5H2,1H3
• InChIKey: MIPQUPMCCSLZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 3-(methanesulfonylsulfanyl)propanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 3-(methanesulfonylsulfanyl)propanoate
• Synonyms: 3-[(Methylsulfonyl)thio]-propanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; MTS-3-NHS; N-Succinimidyloxycarbonylethyl Methanethiosulfonate

Database IDs

• CAS Number: 385399-11-1
• PubChem SID: 164233849
• PubChem CID: 4568605

CALCULATED PROPERTIES

• Acid pKa: 17.708973
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0028874
• LogD (pH = 7.4): -1.0028874
• Log P: -1.0028874
• Molar Refractivity: 58.8505 cm^3
• Polarizability: 24.393202 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 94-96°C

Safety Information

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

DETAILS

Toronto Research Chemicals - S691250

A heterobifunctional sulfhydryl cross-linking reagent.