sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride

C7H13F2NaO4S — CID 173011787

IUPACsodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)O.[H-].[Na+]
InChIInChI=1S/C7H12F2O4S.Na.H/c1-6(2,3)5(10)13-4-7(8,9)14(11)12;;/h4H2,1-3H3,(H,11,12);;/q;+1;-1
InChIKeyIBKOLTFTMYCVNB-UHFFFAOYSA-N
MW254.23 g/mol
LogP-1.49
Rot. Bonds3

About sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride

sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride (PubChem CID 173011787) has the molecular formula C7H13F2NaO4S and a molecular weight of 254.23 g/mol. Its IUPAC name is sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride.

Molecular Properties

Compound Namesodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride
PubChem CID173011787
Molecular FormulaC7H13F2NaO4S
Molecular Weight254.23 g/mol
Exact Mass254.04
IUPAC Namesodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)O.[H-].[Na+]
InChIInChI=1S/C7H12F2O4S.Na.H/c1-6(2,3)5(10)13-4-7(8,9)14(11)12;;/h4H2,1-3H3,(H,11,12);;/q;+1;-1
InChIKeyIBKOLTFTMYCVNB-UHFFFAOYSA-N
XLogP-1.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride?
The IUPAC name of sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride (CID 173011787) is sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride.
What is the SMILES notation for sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride?
The canonical SMILES for sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride is CC(C)(C)C(=O)OCC(F)(F)S(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride?
The InChIKey is IBKOLTFTMYCVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4S.Na.H/c1-6(2,3)5(10)13-4-7(8,9)14(11)12;;/h4H2,1-3H3,(H,11,12);;/q;+1;-1.
What are the key properties of sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride?
sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride has a molecular weight of 254.23 g/mol, XLogP of -1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride is sourced from PubChem (CID 173011787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).