(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C23H18F3NO5S — CID 91596388

IUPAC(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H18NO2.CHF3O3S/c1-15-11-13-16(14-12-15)25-22(24)21-17-7-3-5-9-19(17)23(2)20-10-6-4-8-18(20)21;2-1(3,4)8(5,6)7/h3-14H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJFKCJKFIUADIJO-UHFFFAOYSA-M
MW477.46 g/mol
LogP4.40
Rot. Bonds2

About (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 91596388) has the molecular formula C23H18F3NO5S and a molecular weight of 477.46 g/mol. Its IUPAC name is (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID91596388
Molecular FormulaC23H18F3NO5S
Molecular Weight477.46 g/mol
Exact Mass477.09
IUPAC Name(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H18NO2.CHF3O3S/c1-15-11-13-16(14-12-15)25-22(24)21-17-7-3-5-9-19(17)23(2)20-10-6-4-8-18(20)21;2-1(3,4)8(5,6)7/h3-14H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJFKCJKFIUADIJO-UHFFFAOYSA-M
XLogP4.40
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 91596388) is (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is Cc1ccc(OC(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is JFKCJKFIUADIJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18NO2.CHF3O3S/c1-15-11-13-16(14-12-15)25-22(24)21-17-7-3-5-9-19(17)23(2)20-10-6-4-8-18(20)21;2-1(3,4)8(5,6)7/h3-14H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 477.46 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 91596388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).