tert-butyl N-[12-(methanesulfonylsulfanyl)dodecyl]carbamate

• ChemBase ID: 162499
• Molecular Formular: C18H37NO4S2
• Molecular Mass: 395.62068
• Monoisotopic Mass: 395.21640067
• SMILES: N(CCCCCCCCCCCCSS(=O)(=O)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C18H37NO4S2/c1-18(2,3)23-17(20)19-15-13-11-9-7-5-6-8-10-12-14-16-24-25(4,21)22/h5-16H2,1-4H3,(H,19,20)
• InChIKey: JDVYQWZDSWUBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[12-(methanesulfonylsulfanyl)dodecyl]carbamate
• IUPAC Traditional name: tert-butyl N-[12-(methanesulfonylsulfanyl)dodecyl]carbamate
• Synonyms: 12-(t-Boc-amino)-1-dodecyl Methanethiosulfonate

Database IDs

• PubChem SID: 162256634
• PubChem CID: 71314142

CALCULATED PROPERTIES

• Acid pKa: 16.170292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7415166
• LogD (pH = 7.4): 4.7415166
• Log P: 4.7415166
• Molar Refractivity: 106.6535 cm^3
• Polarizability: 43.09923 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light pink solid