2,2,2-trichloroethyl N-[bis(methylsulfanyl)methylidene]sulfamate

• ChemBase ID: 140445
• Molecular Formular: C5H8Cl3NO3S3
• Molecular Mass: 332.67592
• Monoisotopic Mass: 330.87318916
• SMILES: CSC(=NS(=O)(=O)OCC(Cl)(Cl)Cl)SC
• Canonical SMILES: CSC(=NS(=O)(=O)OCC(Cl)(Cl)Cl)SC
• InChI: InChI=1S/C5H8Cl3NO3S3/c1-13-4(14-2)9-15(10,11)12-3-5(6,7)8/h3H2,1-2H3
• InChIKey: YLVMQHRVOAWREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl N-[bis(methylsulfanyl)methylidene]sulfamate
• IUPAC Traditional name: 2,2,2-trichloroethyl N-[bis(methylsulfanyl)methylidene]sulfamate
• Synonyms: [(2,2,2-Trichloroethoxy)sulfonyl)]-carbonimidodithionic acid dimethyl ester; S,S-Dimethyl N-(2,2,2-trichloroethoxysulfonyl)carbonimidodithionate; [(2,2,2-三氯乙氧基)磺酰基)]-甲酰亚胺连二硫酸二甲酯; S,S-二甲基 N-(2,2,2-三氯乙氧基磺酰基)甲酰亚胺连二硫酸酯

Database IDs

• CAS Number: 882739-46-0
• MDL Number: MFCD09265132
• PubChem SID: 162234689; 24885517
• PubChem CID: 16218346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.167242
• LogD (pH = 7.4): 3.167242
• Log P: 3.167242
• Molar Refractivity: 68.3279 cm^3
• Polarizability: 27.611008 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H8Cl3NO3S3

DETAILS

Sigma Aldrich - 679879

Application
Reagent for Rh-catalyzed guanidine formation.1
Starting material for preparation of guanidination reagents.

• Reactant for oxidative cyclization reactions1
Packaging
1, 5 g in glass bottle