2,5-dioxopyrrolidin-1-yl 16-(methanesulfonylsulfanyl)hexadecanoate

• ChemBase ID: 177941
• Molecular Formular: C21H37NO6S2
• Molecular Mass: 463.65158
• Monoisotopic Mass: 463.20622991
• SMILES: C(=O)(ON1C(=O)CCC1=O)CCCCCCCCCCCCCCCSS(=O)(=O)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C21H37NO6S2/c1-30(26,27)29-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)28-22-19(23)16-17-20(22)24/h2-18H2,1H3
• InChIKey: IQYKMBDQDWEUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 16-(methanesulfonylsulfanyl)hexadecanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 16-(methanesulfonylsulfanyl)hexadecanoate
• Synonyms: MTS-16-NHS; N-Succinimidyloxycarbonylpentadecyl Methanethiosulfonate

Database IDs

• CAS Number: 887407-52-5
• PubChem SID: 164233851
• PubChem CID: 4351987

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.620598
• LogD (pH = 7.4): 4.620598
• Log P: 4.620598
• Molar Refractivity: 118.8175 cm^3
• Polarizability: 48.091972 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Off-Wihite to Pale Yellow Solid
• Melting Point: 88-90°C

Safety Information

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

DETAILS

Toronto Research Chemicals - S691285

A heterobifunctional sulfhydryl cross-linking reagent.