trihexyl[8-(methanesulfonylsulfanyl)octyl]azanium bromide

• ChemBase ID: 179127
• Molecular Formular: C27H58BrNO2S2
• Molecular Mass: 572.78892
• Monoisotopic Mass: 571.3092341
• SMILES: C(CCC[N+](CCCCCCCCSS(=O)(=O)C)(CCCCCC)CCCCCC)CC.[Br-]
• Canonical SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCSS(=O)(=O)C.[Br-]
• InChI: InChI=1S/C27H58NO2S2.BrH/c1-5-8-11-18-23-28(24-19-12-9-6-2,25-20-13-10-7-3)26-21-16-14-15-17-22-27-31-32(4,29)30;/h5-27H2,1-4H3;1H/q+1;/p-1
• InChIKey: SLXPFRJVRBWTTL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trihexyl[8-(methanesulfonylsulfanyl)octyl]azanium bromide
• IUPAC Traditional name: trihexyl[8-(methanesulfonylsulfanyl)octyl]azanium bromide
• Synonyms: MTS-THAO; 8-(Trihexylammonium)octyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164235037
• PubChem CID: 71752780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.763545
• LogD (pH = 7.4): 4.763545
• Log P: 4.763545
• Molar Refractivity: 158.5862 cm^3
• Polarizability: 59.248547 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Warning: Hygroscopic! Moisture And Temperature Sensitive!

DETAILS

Toronto Research Chemicals - T794610

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