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

C5H7F6NO3S — CID 166859239

IUPACmethyl N,N-bis(2,2,2-trifluoroethyl)sulfamate
SMILESCOS(=O)(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C5H7F6NO3S/c1-15-16(13,14)12(2-4(6,7)8)3-5(9,10)11/h2-3H2,1H3
InChIKeyGSWAMOHBSHFURT-UHFFFAOYSA-N
MW275.17 g/mol
LogP1.30
Rot. Bonds4

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

methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate (PubChem CID 166859239) has the molecular formula C5H7F6NO3S and a molecular weight of 275.17 g/mol. Its IUPAC name is methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate.

Molecular Properties

Compound Namemethyl N,N-bis(2,2,2-trifluoroethyl)sulfamate
PubChem CID166859239
Molecular FormulaC5H7F6NO3S
Molecular Weight275.17 g/mol
Exact Mass275.01
IUPAC Namemethyl N,N-bis(2,2,2-trifluoroethyl)sulfamate
SMILESCOS(=O)(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C5H7F6NO3S/c1-15-16(13,14)12(2-4(6,7)8)3-5(9,10)11/h2-3H2,1H3
InChIKeyGSWAMOHBSHFURT-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate?
The IUPAC name of methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate (CID 166859239) is methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate.
What is the SMILES notation for methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate?
The canonical SMILES for methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate is COS(=O)(=O)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate?
The InChIKey is GSWAMOHBSHFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6NO3S/c1-15-16(13,14)12(2-4(6,7)8)3-5(9,10)11/h2-3H2,1H3.
What are the key properties of methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate?
methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate has a molecular weight of 275.17 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate is sourced from PubChem (CID 166859239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).