sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate

C8H8F9NaO3S — CID 138396473

IUPACsodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H9F9O3S.Na/c9-5(10,3-1-2-4-21(18,19)20)6(11,12)7(13,14)8(15,16)17;/h1-4H2,(H,18,19,20);/q;+1/p-1
InChIKeyVBSIKBLJSKBZIJ-UHFFFAOYSA-M
MW378.19 g/mol
LogP0.17
Rot. Bonds7

About sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate

sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate (PubChem CID 138396473) has the molecular formula C8H8F9NaO3S and a molecular weight of 378.19 g/mol. Its IUPAC name is sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate.

Molecular Properties

Compound Namesodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate
PubChem CID138396473
Molecular FormulaC8H8F9NaO3S
Molecular Weight378.19 g/mol
Exact Mass377.99
IUPAC Namesodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H9F9O3S.Na/c9-5(10,3-1-2-4-21(18,19)20)6(11,12)7(13,14)8(15,16)17;/h1-4H2,(H,18,19,20);/q;+1/p-1
InChIKeyVBSIKBLJSKBZIJ-UHFFFAOYSA-M
XLogP0.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate?
The IUPAC name of sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate (CID 138396473) is sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate.
What is the SMILES notation for sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate?
The canonical SMILES for sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate is O=S(=O)([O-])CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate?
The InChIKey is VBSIKBLJSKBZIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9F9O3S.Na/c9-5(10,3-1-2-4-21(18,19)20)6(11,12)7(13,14)8(15,16)17;/h1-4H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate?
sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate has a molecular weight of 378.19 g/mol, XLogP of 0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate is sourced from PubChem (CID 138396473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).