N-[2-(methanesulfonylsulfanyl)ethyl]hexadecanamide

• ChemBase ID: 176179
• Molecular Formular: C19H39NO3S2
• Molecular Mass: 393.64786
• Monoisotopic Mass: 393.23713611
• SMILES: C(=O)(NCCSS(=O)(=O)C)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCSS(=O)(=O)C
• InChI: InChI=1S/C19H39NO3S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-24-25(2,22)23/h3-18H2,1-2H3,(H,20,21)
• InChIKey: WPEYIPXVPAKKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methanesulfonylsulfanyl)ethyl]hexadecanamide
• IUPAC Traditional name: N-[2-(methanesulfonylsulfanyl)ethyl]hexadecanamide
• Synonyms: Methanesulfonothioic Acid S-[2-[(1-Oxohexadecyl)amino]ethyl] Ester; Palmitoyl Aminoethyl Methanethiosulfonate

Database IDs

• CAS Number: 1076199-30-8
• PubChem SID: 164232089
• PubChem CID: 46782674

CALCULATED PROPERTIES

• Acid pKa: 15.419608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1856203
• LogD (pH = 7.4): 5.1856213
• Log P: 5.1856213
• Molar Refractivity: 109.4566 cm^3
• Polarizability: 44.236134 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P145000

An intermediate in the synthesis of peptides.