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

C22H15F4NO5S — CID 18923172

IUPAC(4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(F)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H15FNO2.CHF3O3S/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15;2-1(3,4)8(5,6)7/h2-13H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeySKVGTBPIHWSBBP-UHFFFAOYSA-M
MW481.42 g/mol
LogP4.23
Rot. Bonds2

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

(4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 18923172) has the molecular formula C22H15F4NO5S and a molecular weight of 481.42 g/mol. Its IUPAC name is (4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID18923172
Molecular FormulaC22H15F4NO5S
Molecular Weight481.42 g/mol
Exact Mass481.06
IUPAC Name(4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(F)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H15FNO2.CHF3O3S/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15;2-1(3,4)8(5,6)7/h2-13H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeySKVGTBPIHWSBBP-UHFFFAOYSA-M
XLogP4.23
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.23
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-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 18923172) is (4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is C[n+]1c2ccccc2c(C(=O)Oc2ccc(F)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is SKVGTBPIHWSBBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15FNO2.CHF3O3S/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15;2-1(3,4)8(5,6)7/h2-13H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 481.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 18923172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).