chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate

C3H5ClF3NO3S — CID 139547171

IUPACchloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
SMILESCN(CC(F)(F)F)S(=O)(=O)OCl
InChIInChI=1S/C3H5ClF3NO3S/c1-8(2-3(5,6)7)12(9,10)11-4/h2H2,1H3
InChIKeyUBJBEJYXFJJGLL-UHFFFAOYSA-N
MW227.59 g/mol
LogP0.90
Rot. Bonds3

About chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate

chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate (PubChem CID 139547171) has the molecular formula C3H5ClF3NO3S and a molecular weight of 227.59 g/mol. Its IUPAC name is chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate.

Molecular Properties

Compound Namechloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
PubChem CID139547171
Molecular FormulaC3H5ClF3NO3S
Molecular Weight227.59 g/mol
Exact Mass226.96
IUPAC Namechloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
SMILESCN(CC(F)(F)F)S(=O)(=O)OCl
InChIInChI=1S/C3H5ClF3NO3S/c1-8(2-3(5,6)7)12(9,10)11-4/h2H2,1H3
InChIKeyUBJBEJYXFJJGLL-UHFFFAOYSA-N
XLogP0.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.59
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The IUPAC name of chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate (CID 139547171) is chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate.
What is the SMILES notation for chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The canonical SMILES for chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate is CN(CC(F)(F)F)S(=O)(=O)OCl.
What is the InChIKey of chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The InChIKey is UBJBEJYXFJJGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClF3NO3S/c1-8(2-3(5,6)7)12(9,10)11-4/h2H2,1H3.
What are the key properties of chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate has a molecular weight of 227.59 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate is sourced from PubChem (CID 139547171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).