sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

C7F13NaO2 — CID 23672327

IUPACsodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C7HF13O2.Na/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);/q;+1/p-1
InChIKeyLKGSCUOIQGNNEK-UHFFFAOYSA-M
MW386.04 g/mol
LogP-0.52
Rot. Bonds5

About sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (PubChem CID 23672327) has the molecular formula C7F13NaO2 and a molecular weight of 386.04 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
PubChem CID23672327
Molecular FormulaC7F13NaO2
Molecular Weight386.04 g/mol
Exact Mass385.96
IUPAC Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C7HF13O2.Na/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);/q;+1/p-1
InChIKeyLKGSCUOIQGNNEK-UHFFFAOYSA-M
XLogP-0.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (CID 23672327) is sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The canonical SMILES for sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The InChIKey is LKGSCUOIQGNNEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7HF13O2.Na/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate has a molecular weight of 386.04 g/mol, XLogP of -0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is sourced from PubChem (CID 23672327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).