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

C3H5F3NNaO3S — CID 23692973

IUPACsodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
SMILESCN(CC(F)(F)F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6F3NO3S.Na/c1-7(11(8,9)10)2-3(4,5)6;/h2H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyUOCKBAHLURQPIH-UHFFFAOYSA-M
MW215.13 g/mol
LogP-3.06
Rot. Bonds2

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

sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate (PubChem CID 23692973) has the molecular formula C3H5F3NNaO3S and a molecular weight of 215.13 g/mol. Its IUPAC name is sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate.

Molecular Properties

Compound Namesodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
PubChem CID23692973
Molecular FormulaC3H5F3NNaO3S
Molecular Weight215.13 g/mol
Exact Mass214.98
IUPAC Namesodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
SMILESCN(CC(F)(F)F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6F3NO3S.Na/c1-7(11(8,9)10)2-3(4,5)6;/h2H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyUOCKBAHLURQPIH-UHFFFAOYSA-M
XLogP-3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The IUPAC name of sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate (CID 23692973) is sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate.
What is the SMILES notation for sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The canonical SMILES for sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate is CN(CC(F)(F)F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The InChIKey is UOCKBAHLURQPIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6F3NO3S.Na/c1-7(11(8,9)10)2-3(4,5)6;/h2H2,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate has a molecular weight of 215.13 g/mol, XLogP of -3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate is sourced from PubChem (CID 23692973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).