2,2,2-trichloroethyl sulfamate

• ChemBase ID: 140399
• Molecular Formular: C2H4Cl3NO3S
• Molecular Mass: 228.48206
• Monoisotopic Mass: 226.89774703
• SMILES: C(C(Cl)(Cl)Cl)OS(=O)(=O)N
• Canonical SMILES: ClC(COS(=O)(=O)N)(Cl)Cl
• InChI: InChI=1S/C2H4Cl3NO3S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
• InChIKey: VOKONKGVTXWZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl sulfamate
• IUPAC Traditional name: 2,2,2-trichloroethyl sulfamate
• Synonyms: 2,2,2-Trichloroethyl sulfamate; Sulfamic acid, 2,2,2-trichloroethyl ester; 2,2,2-Trichloroethoxysulfonamide; 2,2,2-三氯乙基氨基磺酸酯; 氨基磺酸2,2,2-三氯乙酯; 2,2,2-三氯乙氧基磺酰胺

Database IDs

• CAS Number: 69226-51-3
• MDL Number: MFCD01683146
• PubChem SID: 24884653; 162234643
• PubChem CID: 3052707

CALCULATED PROPERTIES

• Acid pKa: 10.566377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53668547
• LogD (pH = 7.4): 0.53642654
• Log P: 0.5366888
• Molar Refractivity: 39.743 cm^3
• Polarizability: 16.521193 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-58 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• RTECS: WO6200000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... STS(412)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C2H4Cl3NO3S

DETAILS

Sigma Aldrich - 663727

Application
Nitrogen source in an intermolecular rhodium-catalyzed (662623) amination of C-H bonds.1
Rh2(esp)2: An Exceptionally Efficient and Selective Catalyst for C-H Amination
Packaging
1, 10 g in glass bottle