{[(2-{bis[2-(methanesulfonylsulfanyl)ethyl]amino}ethyl)sulfanyl]sulfonyl}methane

• ChemBase ID: 179277
• Molecular Formular: C9H21NO6S6
• Molecular Mass: 431.65614
• Monoisotopic Mass: 430.9693134
• SMILES: CS(=O)(=O)SCCN(CCSS(=O)(=O)C)CCSS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCCN(CCSS(=O)(=O)C)CCSS(=O)(=O)C
• InChI: InChI=1S/C9H21NO6S6/c1-20(11,12)17-7-4-10(5-8-18-21(2,13)14)6-9-19-22(3,15)16/h4-9H2,1-3H3
• InChIKey: DRDALISDKOEUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-{bis[2-(methanesulfonylsulfanyl)ethyl]amino}ethyl)sulfanyl]sulfonyl}methane
• IUPAC Traditional name: [(2-{bis[2-(methanesulfonylsulfanyl)ethyl]amino}ethyl)sulfanylsulfonyl]methane
• Synonyms: 2,2',2''-Nitrilotri-ethanethiol Tri(methanesulfonate) Ester; Tris-(2-methanethiosulfonylethyl)amine

Database IDs

• CAS Number: 18365-77-0
• PubChem SID: 164235187
• PubChem CID: 590503

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.521433
• LogD (pH = 7.4): -1.3562831
• Log P: -1.2729161
• Molar Refractivity: 96.9504 cm^3
• Polarizability: 40.937874 Å^3
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 118-120°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Moisture and Temperature Sensitive

DETAILS

Toronto Research Chemicals - T885825

A sulfhydryl cross-linking reagent.