sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride

C3H6ClF3NNaO2S — CID 173295877

IUPACsodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride
SMILESO=S(=O)(NCCCl)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C3H5ClF3NO2S.Na.H/c4-1-2-8-11(9,10)3(5,6)7;;/h8H,1-2H2;;/q;+1;-1
InChIKeyKPMWNBYWALMFFA-UHFFFAOYSA-N
MW235.59 g/mol
LogP-2.22
Rot. Bonds3

About sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride

sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride (PubChem CID 173295877) has the molecular formula C3H6ClF3NNaO2S and a molecular weight of 235.59 g/mol. Its IUPAC name is sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride.

Molecular Properties

Compound Namesodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride
PubChem CID173295877
Molecular FormulaC3H6ClF3NNaO2S
Molecular Weight235.59 g/mol
Exact Mass234.97
IUPAC Namesodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride
SMILESO=S(=O)(NCCCl)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C3H5ClF3NO2S.Na.H/c4-1-2-8-11(9,10)3(5,6)7;;/h8H,1-2H2;;/q;+1;-1
InChIKeyKPMWNBYWALMFFA-UHFFFAOYSA-N
XLogP-2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.59
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride?
The IUPAC name of sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride (CID 173295877) is sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride.
What is the SMILES notation for sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride?
The canonical SMILES for sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride is O=S(=O)(NCCCl)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride?
The InChIKey is KPMWNBYWALMFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClF3NO2S.Na.H/c4-1-2-8-11(9,10)3(5,6)7;;/h8H,1-2H2;;/q;+1;-1.
What are the key properties of sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride?
sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride has a molecular weight of 235.59 g/mol, XLogP of -2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(2-chloroethyl)-1,1,1-trifluoromethanesulfonamide;hydride is sourced from PubChem (CID 173295877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).