sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate

C8H4F13NaO3S — CID 122480897

IUPACsodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H5F13O3S.Na/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24;/h2H,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyLNULNFHQLOUXNK-UHFFFAOYSA-M
MW450.15 g/mol
LogP0.66
Rot. Bonds7

About sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate

sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate (PubChem CID 122480897) has the molecular formula C8H4F13NaO3S and a molecular weight of 450.15 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate
PubChem CID122480897
Molecular FormulaC8H4F13NaO3S
Molecular Weight450.15 g/mol
Exact Mass449.96
IUPAC Namesodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H5F13O3S.Na/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24;/h2H,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyLNULNFHQLOUXNK-UHFFFAOYSA-M
XLogP0.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.15
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorononane-1-sulfonate
CID 122481814
lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
CID 122481409
potassium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
CID 122481270
sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate
CID 122480955
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate
CID 141492086
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonate
CID 122481984
potassium 1,1,2,2,3-pentafluorobutane-1-sulfonate
CID 122480963
1,1,2,2,3,3,4,4,5,5-decafluoropentane-1,5-disulfonate
CID 58716100
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-disulfonate
CID 58716102
dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate
CID 141492620
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate (CID 122480897) is sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate?
The InChIKey is LNULNFHQLOUXNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F13O3S.Na/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24;/h2H,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate?
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate has a molecular weight of 450.15 g/mol, XLogP of 0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate is sourced from PubChem (CID 122480897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).