sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate

C4H5F2NaO4S — CID 163366112

IUPACsodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate
SMILESCCOC(=O)C(F)(F)S(=O)[O-].[Na+]
InChIInChI=1S/C4H6F2O4S.Na/c1-2-10-3(7)4(5,6)11(8)9;/h2H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyXNMAGWKQDCFUTE-UHFFFAOYSA-M
MW210.13 g/mol
LogP-2.97
Rot. Bonds3

About sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate

sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate (PubChem CID 163366112) has the molecular formula C4H5F2NaO4S and a molecular weight of 210.13 g/mol. Its IUPAC name is sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate.

Molecular Properties

Compound Namesodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate
PubChem CID163366112
Molecular FormulaC4H5F2NaO4S
Molecular Weight210.13 g/mol
Exact Mass209.98
IUPAC Namesodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate
SMILESCCOC(=O)C(F)(F)S(=O)[O-].[Na+]
InChIInChI=1S/C4H6F2O4S.Na/c1-2-10-3(7)4(5,6)11(8)9;/h2H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyXNMAGWKQDCFUTE-UHFFFAOYSA-M
XLogP-2.97
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate
CID 99982901
2-ethoxycarbonyl-2-methylbutane-1-sulfinate
CID 174696519
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl 2,2-difluoro-3-methylsulfinylpropanoate
CID 165462653
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
sodium;ethyl acetate;hydrogen sulfite
CID 174398967
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate?
The IUPAC name of sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate (CID 163366112) is sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate.
What is the SMILES notation for sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate?
The canonical SMILES for sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate is CCOC(=O)C(F)(F)S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate?
The InChIKey is XNMAGWKQDCFUTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F2O4S.Na/c1-2-10-3(7)4(5,6)11(8)9;/h2H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate?
sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate has a molecular weight of 210.13 g/mol, XLogP of -2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate is sourced from PubChem (CID 163366112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).