sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

C9F17NaO2 — CID 23701733

IUPACsodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESO=C([O-])C(F)(F)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/C9HF17O2.Na/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);/q;+1/p-1
InChIKeyHMGYIWSXCDCHRF-UHFFFAOYSA-M
MW486.05 g/mol
LogP0.75
Rot. Bonds7

About sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (PubChem CID 23701733) has the molecular formula C9F17NaO2 and a molecular weight of 486.05 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
PubChem CID23701733
Molecular FormulaC9F17NaO2
Molecular Weight486.05 g/mol
Exact Mass485.95
IUPAC Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESO=C([O-])C(F)(F)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/C9HF17O2.Na/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);/q;+1/p-1
InChIKeyHMGYIWSXCDCHRF-UHFFFAOYSA-M
XLogP0.75
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.05
LogP ≤ 50.75
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
Sodium perfluorooctanoate
CID 23667657
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

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (CID 23701733) is sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The canonical SMILES for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate 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)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The InChIKey is HMGYIWSXCDCHRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9HF17O2.Na/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);/q;+1/p-1.
What are the key properties of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate has a molecular weight of 486.05 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is sourced from PubChem (CID 23701733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).