(2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate

C24H19F3NO5S+ — CID 123150236

IUPAC(2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2c3ccccc3[n+](C)c3cccc(OS(=O)(=O)C(F)(F)F)c23)c1
InChIInChI=1S/C24H19F3NO5S/c1-14-11-12-15(2)20(13-14)32-23(29)21-16-7-4-5-8-17(16)28(3)18-9-6-10-19(22(18)21)33-34(30,31)24(25,26)27/h4-13H,1-3H3/q+1
InChIKeyYKPAFRDDCOLLQP-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.88
Rot. Bonds4

About (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate

(2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate (PubChem CID 123150236) has the molecular formula C24H19F3NO5S+ and a molecular weight of 490.48 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate
PubChem CID123150236
Molecular FormulaC24H19F3NO5S+
Molecular Weight490.48 g/mol
Exact Mass490.09
IUPAC Name(2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2c3ccccc3[n+](C)c3cccc(OS(=O)(=O)C(F)(F)F)c23)c1
InChIInChI=1S/C24H19F3NO5S/c1-14-11-12-15(2)20(13-14)32-23(29)21-16-7-4-5-8-17(16)28(3)18-9-6-10-19(22(18)21)33-34(30,31)24(25,26)27/h4-13H,1-3H3/q+1
InChIKeyYKPAFRDDCOLLQP-UHFFFAOYSA-N
XLogP4.88
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.88
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_1', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethylphenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1739332
3-Methylphenyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2338477
Sodium 6-fluoro-3-methyl-2-(3-phenylphenoxy)quinoline-4-carboxylate
CID 44293941
sodium 9-fluoro-3-phenyl-6H-chromeno[4,3-b]quinoline-7-carboxylate
CID 44336469
10-Methyl-9-(phenoxycarbonyl)acridinium fluorosulfonate
CID 16218376
9-Phenylcarboxylate-10-methylacridinium
CID 195393
10-Methyl-9-(phenoxycarbonyl)acridin-10-ium trifluoromethanesulfonate
CID 15476282
9-(2,6-Dimethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
CID 18752332
9-(4-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
CID 18923172
Phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate
CID 57191855
9-(4-Methylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
CID 91596388
2,5-Dimethylphenyl acridine-9-carboxylate
CID 609863

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate (CID 123150236) is (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate is Cc1ccc(C)c(OC(=O)c2c3ccccc3[n+](C)c3cccc(OS(=O)(=O)C(F)(F)F)c23)c1.
What is the InChIKey of (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate?
The InChIKey is YKPAFRDDCOLLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3NO5S/c1-14-11-12-15(2)20(13-14)32-23(29)21-16-7-4-5-8-17(16)28(3)18-9-6-10-19(22(18)21)33-34(30,31)24(25,26)27/h4-13H,1-3H3/q+1.
What are the key properties of (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate?
(2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate has a molecular weight of 490.48 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate is sourced from PubChem (CID 123150236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).