sodium 1,1,2,2-tetrafluorohexane-1-sulfonate

C6H9F4NaO3S — CID 122481287

IUPACsodium 1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10F4O3S.Na/c1-2-3-4-5(7,8)6(9,10)14(11,12)13;/h2-4H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyRRYVFAQBMXUFHB-UHFFFAOYSA-M
MW260.18 g/mol
LogP-1.05
Rot. Bonds5

About sodium 1,1,2,2-tetrafluorohexane-1-sulfonate

sodium 1,1,2,2-tetrafluorohexane-1-sulfonate (PubChem CID 122481287) has the molecular formula C6H9F4NaO3S and a molecular weight of 260.18 g/mol. Its IUPAC name is sodium 1,1,2,2-tetrafluorohexane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2-tetrafluorohexane-1-sulfonate
PubChem CID122481287
Molecular FormulaC6H9F4NaO3S
Molecular Weight260.18 g/mol
Exact Mass260.01
IUPAC Namesodium 1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10F4O3S.Na/c1-2-3-4-5(7,8)6(9,10)14(11,12)13;/h2-4H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyRRYVFAQBMXUFHB-UHFFFAOYSA-M
XLogP-1.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 5-1.05
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'}

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Related Compounds

lithium 1,1,2,2-tetrafluoropentane-1-sulfonate
CID 122481559
potassium 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate
CID 122481336
potassium 1,1,2,2-tetrafluoropentane-1-sulfonate
CID 122481459
1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
CID 122481488
1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
CID 154492518
1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
CID 58036986
lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
CID 141492633
azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
CID 141492423
1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
CID 141492168
1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate
CID 58037006
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
azanium 1,1,2,2,5,5,5-heptafluoropentane-1-sulfonate
CID 141492025

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2-tetrafluorohexane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2-tetrafluorohexane-1-sulfonate (CID 122481287) is sodium 1,1,2,2-tetrafluorohexane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2-tetrafluorohexane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2-tetrafluorohexane-1-sulfonate is CCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1,2,2-tetrafluorohexane-1-sulfonate?
The InChIKey is RRYVFAQBMXUFHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10F4O3S.Na/c1-2-3-4-5(7,8)6(9,10)14(11,12)13;/h2-4H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2-tetrafluorohexane-1-sulfonate?
sodium 1,1,2,2-tetrafluorohexane-1-sulfonate has a molecular weight of 260.18 g/mol, XLogP of -1.05, 5 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-tetrafluorohexane-1-sulfonate is sourced from PubChem (CID 122481287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).