sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C8F15NaO2 — CID 23667657

IUPACsodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C8HF15O2.Na/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1
InChIKeyLWHQXUODFPPQTL-UHFFFAOYSA-M
MW436.05 g/mol
LogP0.11
Rot. Bonds6

About sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 23667657) has the molecular formula C8F15NaO2 and a molecular weight of 436.05 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID23667657
Molecular FormulaC8F15NaO2
Molecular Weight436.05 g/mol
Exact Mass435.96
IUPAC Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C8HF15O2.Na/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1
InChIKeyLWHQXUODFPPQTL-UHFFFAOYSA-M
XLogP0.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.05
LogP ≤ 50.11
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

Perfluorooctanoic acid
CID 9554
Ammonium perfluorooctanoate
CID 2776282
Perfluorononanoic acid
CID 67821
Perfluorodecanoic acid
CID 9555
Perfluoroundecanoic acid
CID 77222
Perfluorododecanoic acid
CID 67545
Perfluorotetradecanoic acid
CID 67822
Perfluorotridecanoic acid
CID 3018355
Potassium perfluorooctanoate
CID 4253803
Perfluorooctadecanoic acid
CID 167547
Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-, sodium salt (1:1)
CID 23672327
Perfluorohexadecanoic acid
CID 106027

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 23667657) is sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is O=C([O-])C(F)(F)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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is LWHQXUODFPPQTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8HF15O2.Na/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 436.05 g/mol, XLogP of 0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 23667657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).