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

C4H7F3NNaO3S — CID 23705470

IUPACsodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate
SMILESCCN(CC(F)(F)F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8F3NO3S.Na/c1-2-8(12(9,10)11)3-4(5,6)7;/h2-3H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyFYCBXPSZQOLFNC-UHFFFAOYSA-M
MW229.15 g/mol
LogP-2.67
Rot. Bonds3

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

sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate (PubChem CID 23705470) has the molecular formula C4H7F3NNaO3S and a molecular weight of 229.15 g/mol. Its IUPAC name is sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate.

Molecular Properties

Compound Namesodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate
PubChem CID23705470
Molecular FormulaC4H7F3NNaO3S
Molecular Weight229.15 g/mol
Exact Mass229.00
IUPAC Namesodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate
SMILESCCN(CC(F)(F)F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8F3NO3S.Na/c1-2-8(12(9,10)11)3-4(5,6)7;/h2-3H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyFYCBXPSZQOLFNC-UHFFFAOYSA-M
XLogP-2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 5-2.67
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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Related Compounds

N-methyl-N-(2,2,2-trifluoroethyl)sulfamoyl chloride
CID 13591657
Ethyl(2,2,2-trifluoroethyl)sulfamic acid
CID 17804123
sodium;N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 23692973
potassium;N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 23705465
potassium;N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 23705467
1,1,1-Trifluoro-2-[sulfinato(2,2,2-trifluoroethyl)amino]ethane
CID 91273389
chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 139547171
chloro N,N-bis(2,2,2-trifluoroethyl)sulfamate
CID 139547172
lithium N,N-bis(2,2,2-trifluoroethyl)sulfamate
CID 153347504
lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 155756495
methyl N,N-bis(2,2,2-trifluoroethyl)sulfamate
CID 166859239
trifluoromethyl N-ethyl-N-methylsulfamate
CID 170390142

Frequently Asked Questions

What is the IUPAC name of sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate?
The IUPAC name of sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate (CID 23705470) is sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate.
What is the SMILES notation for sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate?
The canonical SMILES for sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate is CCN(CC(F)(F)F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate?
The InChIKey is FYCBXPSZQOLFNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8F3NO3S.Na/c1-2-8(12(9,10)11)3-4(5,6)7;/h2-3H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate?
sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate has a molecular weight of 229.15 g/mol, XLogP of -2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate is sourced from PubChem (CID 23705470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).