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

C18H15F3NO4S2+ — CID 71597501

IUPAC1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid
SMILESCOc1cccc2c1cc1sc3ccccc3c1[n+]2C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H14NOS.CHF3O3S/c1-18-13-7-5-8-14(19-2)12(13)10-16-17(18)11-6-3-4-9-15(11)20-16;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;
InChIKeySFUOYSTYXZRLBJ-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.43
Rot. Bonds1

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

1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid (PubChem CID 71597501) has the molecular formula C18H15F3NO4S2+ and a molecular weight of 430.45 g/mol. Its IUPAC name is 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid
PubChem CID71597501
Molecular FormulaC18H15F3NO4S2+
Molecular Weight430.45 g/mol
Exact Mass430.04
IUPAC Name1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid
SMILESCOc1cccc2c1cc1sc3ccccc3c1[n+]2C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H14NOS.CHF3O3S/c1-18-13-7-5-8-14(19-2)12(13)10-16-17(18)11-6-3-4-9-15(11)20-16;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;
InChIKeySFUOYSTYXZRLBJ-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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid?
The IUPAC name of 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid (CID 71597501) is 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid?
The canonical SMILES for 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid is COc1cccc2c1cc1sc3ccccc3c1[n+]2C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid?
The InChIKey is SFUOYSTYXZRLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NOS.CHF3O3S/c1-18-13-7-5-8-14(19-2)12(13)10-16-17(18)11-6-3-4-9-15(11)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 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid?
1-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 1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonic acid is sourced from PubChem (CID 71597501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).