1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate

C20H20F3NO4S2 — CID 3239770

IUPAC1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate
SMILESCC[n+]1ccc(C)c2cc(S(=O)C(F)(F)F)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H13F3NOS.C7H8O3S/c1-3-17-7-6-9(2)11-8-10(4-5-12(11)17)19(18)13(14,15)16;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDIAHERGKYRRUSS-UHFFFAOYSA-M
MW459.51 g/mol
LogP3.98
Rot. Bonds3

About 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate

1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate (PubChem CID 3239770) has the molecular formula C20H20F3NO4S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate
PubChem CID3239770
Molecular FormulaC20H20F3NO4S2
Molecular Weight459.51 g/mol
Exact Mass459.08
IUPAC Name1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate
SMILESCC[n+]1ccc(C)c2cc(S(=O)C(F)(F)F)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H13F3NOS.C7H8O3S/c1-3-17-7-6-9(2)11-8-10(4-5-12(11)17)19(18)13(14,15)16;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDIAHERGKYRRUSS-UHFFFAOYSA-M
XLogP3.98
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate (CID 3239770) is 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate is CC[n+]1ccc(C)c2cc(S(=O)C(F)(F)F)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate?
The InChIKey is DIAHERGKYRRUSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F3NOS.C7H8O3S/c1-3-17-7-6-9(2)11-8-10(4-5-12(11)17)19(18)13(14,15)16;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate?
1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate has a molecular weight of 459.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-6-(trifluoromethylsulfinyl)quinolin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 3239770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).