1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate

C9H11F6N2O4S+ — CID 102418047

IUPAC1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate
SMILESC[N+]1=C[NH+](CCOC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)[O-])C=C1
InChIInChI=1S/C9H10F6N2O4S/c1-16-2-3-17(6-16)4-5-21-9(14,15)7(10,8(11,12)13)22(18,19)20/h2-3,6H,4-5H2,1H3/p+1
InChIKeyUJXFKDRKLBBKLB-UHFFFAOYSA-O
MW357.25 g/mol
LogP-0.59
Rot. Bonds6

About 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate

1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate (PubChem CID 102418047) has the molecular formula C9H11F6N2O4S+ and a molecular weight of 357.25 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate
PubChem CID102418047
Molecular FormulaC9H11F6N2O4S+
Molecular Weight357.25 g/mol
Exact Mass357.03
IUPAC Name1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate
SMILESC[N+]1=C[NH+](CCOC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)[O-])C=C1
InChIInChI=1S/C9H10F6N2O4S/c1-16-2-3-17(6-16)4-5-21-9(14,15)7(10,8(11,12)13)22(18,19)20/h2-3,6H,4-5H2,1H3/p+1
InChIKeyUJXFKDRKLBBKLB-UHFFFAOYSA-O
XLogP-0.59
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate?
The IUPAC name of 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate (CID 102418047) is 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate?
The canonical SMILES for 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate is C[N+]1=C[NH+](CCOC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)[O-])C=C1.
What is the InChIKey of 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate?
The InChIKey is UJXFKDRKLBBKLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10F6N2O4S/c1-16-2-3-17(6-16)4-5-21-9(14,15)7(10,8(11,12)13)22(18,19)20/h2-3,6H,4-5H2,1H3/p+1.
What are the key properties of 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate?
1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate has a molecular weight of 357.25 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoro-3-[2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethoxy]propane-2-sulfonate is sourced from PubChem (CID 102418047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).