tributyl[8-(methanesulfonylsulfanyl)octyl]azanium bromide

• ChemBase ID: 178924
• Molecular Formular: C21H46BrNO2S2
• Molecular Mass: 488.62944
• Monoisotopic Mass: 487.21533372
• SMILES: C(CC[N+](CCCCCCCCSS(=O)(=O)C)(CCCC)CCCC)C.[Br-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCCCCCCSS(=O)(=O)C.[Br-]
• InChI: InChI=1S/C21H46NO2S2.BrH/c1-5-8-17-22(18-9-6-2,19-10-7-3)20-15-13-11-12-14-16-21-25-26(4,23)24;/h5-21H2,1-4H3;1H/q+1;/p-1
• InChIKey: LCJYIDRJFWBIJF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[8-(methanesulfonylsulfanyl)octyl]azanium bromide
• IUPAC Traditional name: tributyl[8-(methanesulfonylsulfanyl)octyl]azanium bromide
• Synonyms: MTS-TBAO; 8-(Tributylammonium)octyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164234834
• PubChem CID: 71752696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0961332
• LogD (pH = 7.4): 2.0961332
• Log P: 2.0961332
• Molar Refractivity: 130.9802 cm^3
• Polarizability: 48.18181 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T773340

A water soluble, bulkier analogue of the charged MTS reagent MTSET. Charged MTS reagents have been used successfully with SCAM (substituted cysteine accessibility method) to probe the topology and function of a number of ligand-gated ion channels and tra