(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C22H13Cl3F3NO5S — CID 18923170

IUPAC(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H13Cl3NO2.CHF3O3S/c1-25-17-8-4-2-6-13(17)19(14-7-3-5-9-18(14)25)21(26)27-20-15(23)10-12(22)11-16(20)24;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyDMBXOMKGVPTOEE-UHFFFAOYSA-M
MW566.77 g/mol
LogP6.05
Rot. Bonds2

About (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 18923170) has the molecular formula C22H13Cl3F3NO5S and a molecular weight of 566.77 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID18923170
Molecular FormulaC22H13Cl3F3NO5S
Molecular Weight566.77 g/mol
Exact Mass564.95
IUPAC Name(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H13Cl3NO2.CHF3O3S/c1-25-17-8-4-2-6-13(17)19(14-7-3-5-9-18(14)25)21(26)27-20-15(23)10-12(22)11-16(20)24;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyDMBXOMKGVPTOEE-UHFFFAOYSA-M
XLogP6.05
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.77
LogP ≤ 56.05
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 (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 18923170) is (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is C[n+]1c2ccccc2c(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is DMBXOMKGVPTOEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13Cl3NO2.CHF3O3S/c1-25-17-8-4-2-6-13(17)19(14-7-3-5-9-18(14)25)21(26)27-20-15(23)10-12(22)11-16(20)24;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 566.77 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 18923170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).