2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate

C11H9F3N2O3S — CID 162778781

IUPAC2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C11H9F3N2O3S/c12-11(13,14)9-2-1-8-3-4-16(15-10(8)7-9)5-6-20(17,18)19/h1-4,7H,5-6H2
InChIKeyFJJGVIOGWYUFJZ-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.09
Rot. Bonds3

About 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate

2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate (PubChem CID 162778781) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
PubChem CID162778781
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C11H9F3N2O3S/c12-11(13,14)9-2-1-8-3-4-16(15-10(8)7-9)5-6-20(17,18)19/h1-4,7H,5-6H2
InChIKeyFJJGVIOGWYUFJZ-UHFFFAOYSA-N
XLogP1.09
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.09
H-Bond Donors ≤ 50
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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Related Compounds

3-(4,7-Dimethylquinolin-1-ium-1-yl)propane-1-sulfonate
CID 3144378
1,7-Dimethylquinolin-1-ium;trifluoromethanesulfonate
CID 137632712
Quinolin-1-ium-1-yl(trifluoromethylsulfonyl)azanide
CID 177855064
Quinolin-1-ium-1-yl-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethyl]sulfonylazanide
CID 177442586
Quinolin-1-ium-1-yl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)azanide
CID 177541233
4-[[7-(Trifluoromethyl)quinolin-4-yl]amino]butane-1-sulfonamide
CID 90391008
2-[4-[3-(Trifluoromethyl)pyridin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 137508650
2-[4-[6-(Trifluoromethyl)pyridazin-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 137508735
2-[4-[6-(Trifluoromethyl)pyridin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 137508851
2-[4-[5-(Trifluoromethyl)pyridin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 137508916
2-[4-[5-(1,1-Difluoroethyl)-2-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 139555169
2-[4-[5-(1,1-Difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 139555172

Frequently Asked Questions

What is the IUPAC name of 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate?
The IUPAC name of 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate (CID 162778781) is 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate.
What is the SMILES notation for 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate?
The canonical SMILES for 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate is O=S(=O)([O-])CC[n+]1ccc2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate?
The InChIKey is FJJGVIOGWYUFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c12-11(13,14)9-2-1-8-3-4-16(15-10(8)7-9)5-6-20(17,18)19/h1-4,7H,5-6H2.
What are the key properties of 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate?
2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate has a molecular weight of 306.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate is sourced from PubChem (CID 162778781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).