sodium 1,1,2-trifluorododecane-1-sulfonate

C12H22F3NaO3S — CID 122480987

IUPACsodium 1,1,2-trifluorododecane-1-sulfonate
SMILESCCCCCCCCCCC(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H23F3O3S.Na/c1-2-3-4-5-6-7-8-9-10-11(13)12(14,15)19(16,17)18;/h11H,2-10H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyWTYGGZVZGZJAEH-UHFFFAOYSA-M
MW326.36 g/mol
LogP1.00
Rot. Bonds11

About sodium 1,1,2-trifluorododecane-1-sulfonate

sodium 1,1,2-trifluorododecane-1-sulfonate (PubChem CID 122480987) has the molecular formula C12H22F3NaO3S and a molecular weight of 326.36 g/mol. Its IUPAC name is sodium 1,1,2-trifluorododecane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2-trifluorododecane-1-sulfonate
PubChem CID122480987
Molecular FormulaC12H22F3NaO3S
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Namesodium 1,1,2-trifluorododecane-1-sulfonate
SMILESCCCCCCCCCCC(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H23F3O3S.Na/c1-2-3-4-5-6-7-8-9-10-11(13)12(14,15)19(16,17)18;/h11H,2-10H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyWTYGGZVZGZJAEH-UHFFFAOYSA-M
XLogP1.00
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 1,1,2-trifluoroheptane-1-sulfonate
CID 122481633
lithium 1,1,2-trifluorohexane-1-sulfonate
CID 122481658
lithium 1,1,2,12,12,12-hexafluorododecane-1-sulfonate
CID 141492430
potassium 1,1,2,9,9,9-hexafluorononane-1-sulfonate
CID 141492670
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588
sodium 1,1,1-trifluorononane-2-sulfonate
CID 139974263
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
sodium 12-fluoropentacosane-12-sulfonate
CID 175529495
sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
CID 160759853
disodium;bis(tetradecane);sulfate
CID 173098136

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2-trifluorododecane-1-sulfonate?
The IUPAC name of sodium 1,1,2-trifluorododecane-1-sulfonate (CID 122480987) is sodium 1,1,2-trifluorododecane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2-trifluorododecane-1-sulfonate?
The canonical SMILES for sodium 1,1,2-trifluorododecane-1-sulfonate is CCCCCCCCCCC(F)C(F)(F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1,2-trifluorododecane-1-sulfonate?
The InChIKey is WTYGGZVZGZJAEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23F3O3S.Na/c1-2-3-4-5-6-7-8-9-10-11(13)12(14,15)19(16,17)18;/h11H,2-10H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1,1,2-trifluorododecane-1-sulfonate?
sodium 1,1,2-trifluorododecane-1-sulfonate has a molecular weight of 326.36 g/mol, XLogP of 1.00, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2-trifluorododecane-1-sulfonate is sourced from PubChem (CID 122480987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).