(9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate

C15H11F3NO3S2+ — CID 90708209

IUPAC(9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate
SMILESCSc1c2ccccc2[nH+]c2cccc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C15H10F3NO3S2/c1-23-14-9-5-2-3-6-10(9)19-11-7-4-8-12(13(11)14)22-24(20,21)15(16,17)18/h2-8H,1H3/p+1
InChIKeyGZDIRTFOYRJLKH-UHFFFAOYSA-O
MW374.39 g/mol
LogP3.76
Rot. Bonds3

About (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate

(9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate (PubChem CID 90708209) has the molecular formula C15H11F3NO3S2+ and a molecular weight of 374.39 g/mol. Its IUPAC name is (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate
PubChem CID90708209
Molecular FormulaC15H11F3NO3S2+
Molecular Weight374.39 g/mol
Exact Mass374.01
IUPAC Name(9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate
SMILESCSc1c2ccccc2[nH+]c2cccc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C15H10F3NO3S2/c1-23-14-9-5-2-3-6-10(9)19-11-7-4-8-12(13(11)14)22-24(20,21)15(16,17)18/h2-8H,1H3/p+1
InChIKeyGZDIRTFOYRJLKH-UHFFFAOYSA-O
XLogP3.76
TPSA57.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate (CID 90708209) is (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate is CSc1c2ccccc2[nH+]c2cccc(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is GZDIRTFOYRJLKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H10F3NO3S2/c1-23-14-9-5-2-3-6-10(9)19-11-7-4-8-12(13(11)14)22-24(20,21)15(16,17)18/h2-8H,1H3/p+1.
What are the key properties of (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate?
(9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 374.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methylsulfanylacridin-10-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90708209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).