3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid

C18H15F3NO4S2+ — CID 71597724

IUPAC3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid
SMILESCOc1ccc2cc3sc4ccccc4c3[n+](C)c2c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H14NOS.CHF3O3S/c1-18-14-10-12(19-2)8-7-11(14)9-16-17(18)13-5-3-4-6-15(13)20-16;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;
InChIKeyNAQYZQBIJBHXMJ-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.43
Rot. Bonds1

About 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid

3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid (PubChem CID 71597724) has the molecular formula C18H15F3NO4S2+ and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid
PubChem CID71597724
Molecular FormulaC18H15F3NO4S2+
Molecular Weight430.45 g/mol
Exact Mass430.04
IUPAC Name3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid
SMILESCOc1ccc2cc3sc4ccccc4c3[n+](C)c2c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H14NOS.CHF3O3S/c1-18-14-10-12(19-2)8-7-11(14)9-16-17(18)13-5-3-4-6-15(13)20-16;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;
InChIKeyNAQYZQBIJBHXMJ-UHFFFAOYSA-N
XLogP4.43
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.43
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

9-Methoxythiochromeno[4,3-b]indole
CID 423058
2-Methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide
CID 44422481
2-Methoxy-5-methyl-benzothiopheno[3,2-b]quinolin-5-ium
CID 44422482
3-Methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 50994651
5-Methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate
CID 53319814
7-Methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide
CID 53319816
7-Methoxy-5-methyl-benzothiopheno[3,2-b]quinolin-5-ium
CID 53319817
8-Methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide
CID 53319818
8-Methoxy-5-methyl-benzothiopheno[3,2-b]quinolin-5-ium
CID 53319819
1-Methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 53321108
1-Methoxy-5-methyl-benzothiopheno[3,2-b]quinolin-5-ium
CID 53321109
4-Methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 53322433

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid?
The IUPAC name of 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid (CID 71597724) is 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid?
The canonical SMILES for 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid is COc1ccc2cc3sc4ccccc4c3[n+](C)c2c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid?
The InChIKey is NAQYZQBIJBHXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NOS.CHF3O3S/c1-18-14-10-12(19-2)8-7-11(14)9-16-17(18)13-5-3-4-6-15(13)20-16;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;.
What are the key properties of 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid?
3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid has a molecular weight of 430.45 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid is sourced from PubChem (CID 71597724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).