sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate

C3H4F3NaO4S — CID 175105872

IUPACsodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)OC(=O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C3H3F3O4S.Na.H/c1-11(8,9)10-2(7)3(4,5)6;;/h1H3;;/q;+1;-1
InChIKeyBTXLKWVLWMBEMU-UHFFFAOYSA-N
MW216.11 g/mol
LogP-2.83
Rot. Bonds1

About sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate

sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate (PubChem CID 175105872) has the molecular formula C3H4F3NaO4S and a molecular weight of 216.11 g/mol. Its IUPAC name is sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namesodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate
PubChem CID175105872
Molecular FormulaC3H4F3NaO4S
Molecular Weight216.11 g/mol
Exact Mass215.97
IUPAC Namesodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)OC(=O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C3H3F3O4S.Na.H/c1-11(8,9)10-2(7)3(4,5)6;;/h1H3;;/q;+1;-1
InChIKeyBTXLKWVLWMBEMU-UHFFFAOYSA-N
XLogP-2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 5-2.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate (CID 175105872) is sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate is CS(=O)(=O)OC(=O)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate?
The InChIKey is BTXLKWVLWMBEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3O4S.Na.H/c1-11(8,9)10-2(7)3(4,5)6;;/h1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate?
sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate has a molecular weight of 216.11 g/mol, XLogP of -2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175105872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).