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

C17H12F3NO4S2 — CID 53319814

IUPAC5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate
SMILESC[n+]1c2cccc(O)c2cc2sc3ccccc3c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H11NOS.CHF3O3S/c1-17-12-6-4-7-13(18)11(12)9-15-16(17)10-5-2-3-8-14(10)19-15;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)
InChIKeyUGJLOYJJVFYDAH-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.79
Rot. Bonds

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

5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate (PubChem CID 53319814) has the molecular formula C17H12F3NO4S2 and a molecular weight of 415.41 g/mol. Its IUPAC name is 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate
PubChem CID53319814
Molecular FormulaC17H12F3NO4S2
Molecular Weight415.41 g/mol
Exact Mass415.02
IUPAC Name5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate
SMILESC[n+]1c2cccc(O)c2cc2sc3ccccc3c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H11NOS.CHF3O3S/c1-17-12-6-4-7-13(18)11(12)9-15-16(17)10-5-2-3-8-14(10)19-15;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)
InChIKeyUGJLOYJJVFYDAH-UHFFFAOYSA-N
XLogP3.79
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate?
The IUPAC name of 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate (CID 53319814) is 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate.
What is the SMILES notation for 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate?
The canonical SMILES for 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate is C[n+]1c2cccc(O)c2cc2sc3ccccc3c21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate?
The InChIKey is UGJLOYJJVFYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NOS.CHF3O3S/c1-17-12-6-4-7-13(18)11(12)9-15-16(17)10-5-2-3-8-14(10)19-15;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7).
What are the key properties of 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate?
5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate has a molecular weight of 415.41 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-1-ol;trifluoromethanesulfonate is sourced from PubChem (CID 53319814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).