2,5-dioxopyrrolidin-1-yl 12-(methanesulfonylsulfanyl)dodecanoate

• ChemBase ID: 177944
• Molecular Formular: C17H29NO6S2
• Molecular Mass: 407.54526
• Monoisotopic Mass: 407.14362965
• SMILES: C(=O)(ON1C(=O)CCC1=O)CCCCCCCCCCCSS(=O)(=O)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C17H29NO6S2/c1-26(22,23)25-14-10-8-6-4-2-3-5-7-9-11-17(21)24-18-15(19)12-13-16(18)20/h2-14H2,1H3
• InChIKey: WPLAJWFTRJGENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 12-(methanesulfonylsulfanyl)dodecanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 12-(methanesulfonylsulfanyl)dodecanoate
• Synonyms: MTS-12-NHS; 6-[(Methanethisulfonyl)thio]dodecanoic acid, N-succinimidyl ester; N-Succinimidyloxycarboxyundecyl Methanethiosulfonate; N-Succinimidyloxycarbonylundecyl Methanethiosulfonate

Database IDs

• CAS Number: 887407-54-7
• PubChem SID: 164233854
• PubChem CID: 4401584

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8423233
• LogD (pH = 7.4): 2.8423233
• Log P: 2.8423233
• Molar Refractivity: 100.4135 cm^3
• Polarizability: 40.768238 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: White Solid
• Melting Point: 74-76°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: Moisture Sensitive: Desiccate

DETAILS

Toronto Research Chemicals - S691320

A heterobifunctional sulfhydryl cross-linking reagent.