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

C18H14F3NO4S2 — CID 50994651

IUPAC3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
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;/p-1
InChIKeyNAQYZQBIJBHXMJ-UHFFFAOYSA-M
MW429.44 g/mol
LogP4.09
Rot. Bonds1

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

3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 50994651) has the molecular formula C18H14F3NO4S2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID50994651
Molecular FormulaC18H14F3NO4S2
Molecular Weight429.44 g/mol
Exact Mass429.03
IUPAC Name3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
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;/p-1
InChIKeyNAQYZQBIJBHXMJ-UHFFFAOYSA-M
XLogP4.09
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 50994651) is 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate 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;trifluoromethanesulfonate?
The InChIKey is NAQYZQBIJBHXMJ-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 429.44 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 50994651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).