2,5-dioxopyrrolidin-1-yl 12-sulfanyldodecanoate

• ChemBase ID: 143462
• Molecular Formular: C16H27NO4S
• Molecular Mass: 329.45488
• Monoisotopic Mass: 329.16607935
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCCCCCCCCCCS
• Canonical SMILES: SCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C16H27NO4S/c18-14-11-12-15(19)17(14)21-16(20)10-8-6-4-2-1-3-5-7-9-13-22/h22H,1-13H2
• InChIKey: WDHWRJMCVWOMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 12-sulfanyldodecanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 12-sulfanyldodecanoate
• Synonyms: 12-Mercaptododecanoic acid NHS ester; 12-巯基十二酸 NHS 酯

Database IDs

• MDL Number: MFCD16621488
• PubChem SID: 162237681
• PubChem CID: 71310961

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6625762
• LogD (pH = 7.4): 3.6619473
• Log P: 3.6625843
• Molar Refractivity: 87.1907 cm^3
• Polarizability: 34.60363 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H27NO4S

DETAILS

Sigma Aldrich - 723061

Packaging
500 mg in glass bottle