1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid

C14H24F6O6S2 — CID 90922926

IUPAC1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid
SMILESCCCCCCCC(CCCC(C(F)(F)F)S(=O)(=O)O)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C14H24F6O6S2/c1-2-3-4-5-6-9-12(14(18,19)20,28(24,25)26)10-7-8-11(13(15,16)17)27(21,22)23/h11H,2-10H2,1H3,(H,21,22,23)(H,24,25,26)
InChIKeyWBWIYHOXEWSRRI-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.52
Rot. Bonds12

About 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid

1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid (PubChem CID 90922926) has the molecular formula C14H24F6O6S2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid
PubChem CID90922926
Molecular FormulaC14H24F6O6S2
Molecular Weight466.46 g/mol
Exact Mass466.09
IUPAC Name1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid
SMILESCCCCCCCC(CCCC(C(F)(F)F)S(=O)(=O)O)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C14H24F6O6S2/c1-2-3-4-5-6-9-12(14(18,19)20,28(24,25)26)10-7-8-11(13(15,16)17)27(21,22)23/h11H,2-10H2,1H3,(H,21,22,23)(H,24,25,26)
InChIKeyWBWIYHOXEWSRRI-UHFFFAOYSA-N
XLogP4.52
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tricosane;trifluoromethanesulfonic acid
CID 161255361
1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid
CID 175014648
sodium 1,1,1-trifluorononane-2-sulfonate
CID 139974263
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094
3,4,4-triethyldecane-3-sulfonic acid
CID 163878213
12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid
CID 87353892
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium
CID 175821307
1-aminooctadecane-1-sulfonic acid
CID 87917836
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
CID 174876443

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid?
The IUPAC name of 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid (CID 90922926) is 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid.
What is the SMILES notation for 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid?
The canonical SMILES for 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid is CCCCCCCC(CCCC(C(F)(F)F)S(=O)(=O)O)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid?
The InChIKey is WBWIYHOXEWSRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6O6S2/c1-2-3-4-5-6-9-12(14(18,19)20,28(24,25)26)10-7-8-11(13(15,16)17)27(21,22)23/h11H,2-10H2,1H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid?
1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid has a molecular weight of 466.46 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid is sourced from PubChem (CID 90922926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).