sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate

C7H4F9NaO2 — CID 139946957

IUPACsodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.[Na+]
InChIInChI=1S/C7H5F9O2.Na/c8-4(9,1-2-5(10,11)12)7(15,16)6(13,14)3(17)18;/h1-2H2,(H,17,18);/q;+1/p-1
InChIKeyFOGKHEBCGUKQQT-UHFFFAOYSA-M
MW314.08 g/mol
LogP-1.01
Rot. Bonds5

About sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate

sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate (PubChem CID 139946957) has the molecular formula C7H4F9NaO2 and a molecular weight of 314.08 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate
PubChem CID139946957
Molecular FormulaC7H4F9NaO2
Molecular Weight314.08 g/mol
Exact Mass314.00
IUPAC Namesodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.[Na+]
InChIInChI=1S/C7H5F9O2.Na/c8-4(9,1-2-5(10,11)12)7(15,16)6(13,14)3(17)18;/h1-2H2,(H,17,18);/q;+1/p-1
InChIKeyFOGKHEBCGUKQQT-UHFFFAOYSA-M
XLogP-1.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.08
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper 2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 175584674
dipotassium;2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 71669306
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
dipotassium;2,2,3,3-tetrafluorobutanedioate
CID 154632126
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
tris(2,2,3,3,4,4-hexafluoropentanoate);indium(3+)
CID 159937984
potassium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 4253803
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,18,18,18-tritriacontafluorooctadecan-1-ol
CID 88632833
CID 71299621
CID 71299621
2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate
CID 171040270
1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate
CID 89413806
sodium 2,2,2-trifluoroacetate
CID 517019

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate?
The IUPAC name of sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate (CID 139946957) is sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate.
What is the SMILES notation for sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate?
The canonical SMILES for sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate?
The InChIKey is FOGKHEBCGUKQQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5F9O2.Na/c8-4(9,1-2-5(10,11)12)7(15,16)6(13,14)3(17)18;/h1-2H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate?
sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate has a molecular weight of 314.08 g/mol, XLogP of -1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,7,7,7-nonafluoroheptanoate is sourced from PubChem (CID 139946957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).