2,2,2-trifluoroethyl sulfamate

C2H4F3NO3S — CID 13360355

IUPAC2,2,2-trifluoroethyl sulfamate
SMILESNS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C2H4F3NO3S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
InChIKeyVJYFIYOHHYIOMA-UHFFFAOYSA-N
MW179.12 g/mol
LogP-0.23
Rot. Bonds2

About 2,2,2-trifluoroethyl sulfamate

2,2,2-trifluoroethyl sulfamate (PubChem CID 13360355) has the molecular formula C2H4F3NO3S and a molecular weight of 179.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl sulfamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl sulfamate
PubChem CID13360355
Molecular FormulaC2H4F3NO3S
Molecular Weight179.12 g/mol
Exact Mass178.99
IUPAC Name2,2,2-trifluoroethyl sulfamate
SMILESNS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C2H4F3NO3S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
InChIKeyVJYFIYOHHYIOMA-UHFFFAOYSA-N
XLogP-0.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl sulfamate?
The IUPAC name of 2,2,2-trifluoroethyl sulfamate (CID 13360355) is 2,2,2-trifluoroethyl sulfamate.
What is the SMILES notation for 2,2,2-trifluoroethyl sulfamate?
The canonical SMILES for 2,2,2-trifluoroethyl sulfamate is NS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl sulfamate?
The InChIKey is VJYFIYOHHYIOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F3NO3S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8).
What are the key properties of 2,2,2-trifluoroethyl sulfamate?
2,2,2-trifluoroethyl sulfamate has a molecular weight of 179.12 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl sulfamate is sourced from PubChem (CID 13360355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).