1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate

C11H8F10NO3S+ — CID 175528766

IUPAC1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate
SMILESO=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F)[n+]1ccccc1
InChIInChI=1S/C11H8F10NO3S/c12-7(6-8(13,14)15)9(16,17)10(18,19)11(20,21)25-26(23,24)22-4-2-1-3-5-22/h1-5,7H,6H2/q+1
InChIKeyYDGGGPOJPXGUKT-UHFFFAOYSA-N
MW424.24 g/mol
LogP3.24
Rot. Bonds7

About 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate

1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate (PubChem CID 175528766) has the molecular formula C11H8F10NO3S+ and a molecular weight of 424.24 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate
PubChem CID175528766
Molecular FormulaC11H8F10NO3S+
Molecular Weight424.24 g/mol
Exact Mass424.01
IUPAC Name1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate
SMILESO=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F)[n+]1ccccc1
InChIInChI=1S/C11H8F10NO3S/c12-7(6-8(13,14)15)9(16,17)10(18,19)11(20,21)25-26(23,24)22-4-2-1-3-5-22/h1-5,7H,6H2/q+1
InChIKeyYDGGGPOJPXGUKT-UHFFFAOYSA-N
XLogP3.24
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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1,1,2,2,3,5,5,5-octafluoro-1-[(2-methylpropan-2-yl)oxy]pentane
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dimethoxy(1,1,2,2,3,3,4,4,5,5,6,8,8,8-tetradecafluorooctyl)silane
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trimethoxy(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,10,10,10-octadecafluorodecyl)silane
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CID 167434962
CID 167434962

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate (CID 175528766) is 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate is O=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F)[n+]1ccccc1.
What is the InChIKey of 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate?
The InChIKey is YDGGGPOJPXGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F10NO3S/c12-7(6-8(13,14)15)9(16,17)10(18,19)11(20,21)25-26(23,24)22-4-2-1-3-5-22/h1-5,7H,6H2/q+1.
What are the key properties of 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate?
1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate has a molecular weight of 424.24 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,6,6,6-decafluorohexyl pyridin-1-ium-1-sulfonate is sourced from PubChem (CID 175528766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).