sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate

C7H10F6NaO10S3- — CID 58463139

IUPACsodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate
SMILESO=C(O)C(F)(F)S(=O)[O-].O=S([O-])C(F)(F)CO.O=S([O-])C(F)(F)CO.[CH3+].[Na+]
InChIInChI=1S/C2H2F2O4S.2C2H4F2O3S.CH3.Na/c3-2(4,1(5)6)9(7)8;2*3-2(4,1-5)8(6)7;;/h(H,5,6)(H,7,8);2*5H,1H2,(H,6,7);1H3;/q;;;2*+1/p-3
InChIKeySGFJAARPZZUHBF-UHFFFAOYSA-K
MW487.33 g/mol
LogP-4.10
Rot. Bonds6

About sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate

sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate (PubChem CID 58463139) has the molecular formula C7H10F6NaO10S3- and a molecular weight of 487.33 g/mol. Its IUPAC name is sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate.

Molecular Properties

Compound Namesodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate
PubChem CID58463139
Molecular FormulaC7H10F6NaO10S3-
Molecular Weight487.33 g/mol
Exact Mass486.92
IUPAC Namesodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate
SMILESO=C(O)C(F)(F)S(=O)[O-].O=S([O-])C(F)(F)CO.O=S([O-])C(F)(F)CO.[CH3+].[Na+]
InChIInChI=1S/C2H2F2O4S.2C2H4F2O3S.CH3.Na/c3-2(4,1(5)6)9(7)8;2*3-2(4,1-5)8(6)7;;/h(H,5,6)(H,7,8);2*5H,1H2,(H,6,7);1H3;/q;;;2*+1/p-3
InChIKeySGFJAARPZZUHBF-UHFFFAOYSA-K
XLogP-4.10
TPSA198.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 5-4.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate
CID 163366112
2-amino-2-fluoro-3-hydroxypropanoic acid
CID 156746245
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CID 174654581
2,2-difluoro-2-(2-methylpropylsulfinyl)acetic acid
CID 81218226
(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid
CID 162549320
sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate
CID 59185156
sodium 1,1-difluoroethanesulfinate
CID 117065045
sodium 7-chloro-1,1-difluoroheptane-1-sulfinate
CID 71653950
tris(trifluoromethanesulfinate);ytterbium(3+)
CID 134992343
perchloric acid;2,2,2-trifluoroacetic acid
CID 87947890
CID 162187212
CID 162187212
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865

Frequently Asked Questions

What is the IUPAC name of sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate?
The IUPAC name of sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate (CID 58463139) is sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate.
What is the SMILES notation for sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate?
The canonical SMILES for sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate is O=C(O)C(F)(F)S(=O)[O-].O=S([O-])C(F)(F)CO.O=S([O-])C(F)(F)CO.[CH3+].[Na+].
What is the InChIKey of sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate?
The InChIKey is SGFJAARPZZUHBF-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H2F2O4S.2C2H4F2O3S.CH3.Na/c3-2(4,1(5)6)9(7)8;2*3-2(4,1-5)8(6)7;;/h(H,5,6)(H,7,8);2*5H,1H2,(H,6,7);1H3;/q;;;2*+1/p-3.
What are the key properties of sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate?
sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate has a molecular weight of 487.33 g/mol, XLogP of -4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbanylium;bis(1,1-difluoro-2-hydroxyethanesulfinate);1,1-difluoro-2-hydroxy-2-oxoethanesulfinate is sourced from PubChem (CID 58463139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).