sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate

C7F13NaO4S — CID 162396626

IUPACsodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(OC(F)=C(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C7HF13O4S.Na/c8-1(9)2(10)23-3(11,4(12,13)14)5(15,16)24-6(17,18)7(19,20)25(21)22;/h(H,21,22);/q;+1/p-1
InChIKeyZDGDORSAGNVAOT-UHFFFAOYSA-M
MW450.10 g/mol
LogP0.94
Rot. Bonds7

About sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate

sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate (PubChem CID 162396626) has the molecular formula C7F13NaO4S and a molecular weight of 450.10 g/mol. Its IUPAC name is sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate.

Molecular Properties

Compound Namesodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate
PubChem CID162396626
Molecular FormulaC7F13NaO4S
Molecular Weight450.10 g/mol
Exact Mass449.92
IUPAC Namesodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(OC(F)=C(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C7HF13O4S.Na/c8-1(9)2(10)23-3(11,4(12,13)14)5(15,16)24-6(17,18)7(19,20)25(21)22;/h(H,21,22);/q;+1/p-1
InChIKeyZDGDORSAGNVAOT-UHFFFAOYSA-M
XLogP0.94
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.10
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate?
The IUPAC name of sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate (CID 162396626) is sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate.
What is the SMILES notation for sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate?
The canonical SMILES for sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate is O=S([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(OC(F)=C(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate?
The InChIKey is ZDGDORSAGNVAOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7HF13O4S.Na/c8-1(9)2(10)23-3(11,4(12,13)14)5(15,16)24-6(17,18)7(19,20)25(21)22;/h(H,21,22);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate?
sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate has a molecular weight of 450.10 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfinate is sourced from PubChem (CID 162396626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).