2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate

C11H9F3N2O3S — CID 153194108

IUPAC2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccc2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C11H9F3N2O3S/c12-11(13,14)9-3-1-2-8-4-5-16(15-10(8)9)6-7-20(17,18)19/h1-5H,6-7H2
InChIKeySRPCYDBTMLWSBB-UHFFFAOYSA-N
MW306.26 g/mol
LogP1.09
Rot. Bonds3

About 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate

2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate (PubChem CID 153194108) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.26 g/mol. Its IUPAC name is 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
PubChem CID153194108
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.26 g/mol
Exact Mass306.03
IUPAC Name2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccc2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C11H9F3N2O3S/c12-11(13,14)9-3-1-2-8-4-5-16(15-10(8)9)6-7-20(17,18)19/h1-5H,6-7H2
InChIKeySRPCYDBTMLWSBB-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 ≤ 500306.26
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

Quinolin-8-ylmethanesulfonamide
CID 43164318
(Quinolin-6-yl)methanesulfonamide
CID 43164319
6-Fluoro-8-(2-methylsulfonylethylsulfanylmethyl)quinoline
CID 75416684
8-(Ethenylsulfonylmethyl)quinoline
CID 168270564
Quinolin-8-ylmethanesulfonyl chloride hydrochloride
CID 47002222
Quinolin-1-ium-1-yl(trifluoromethylsulfonyl)azanide
CID 177855064
N-[(6-fluoroquinolin-8-yl)methyl]-N-methylmethanesulfonamide
CID 72021546
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
8-Quinolinemethanesulfonyl chloride
CID 43209600
6-Ethenylquinoline;trifluoromethanesulfonic acid
CID 89676866
8-(6-Fluorohepta-2,4-dien-3-ylsulfonylmethyl)quinoline
CID 91574343

Frequently Asked Questions

What is the IUPAC name of 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate?
The IUPAC name of 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate (CID 153194108) is 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate.
What is the SMILES notation for 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate?
The canonical SMILES for 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate is O=S(=O)([O-])CC[n+]1ccc2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate?
The InChIKey is SRPCYDBTMLWSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c12-11(13,14)9-3-1-2-8-4-5-16(15-10(8)9)6-7-20(17,18)19/h1-5H,6-7H2.
What are the key properties of 2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate?
2-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate has a molecular weight of 306.26 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-[8-(trifluoromethyl)cinnolin-2-ium-2-yl]ethanesulfonate is sourced from PubChem (CID 153194108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).