phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate

C22H15F3NO5S+ — CID 57191855

IUPACphenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C22H15F3NO5S/c1-26-16-11-6-5-10-15(16)19(21(27)30-14-8-3-2-4-9-14)20-17(26)12-7-13-18(20)31-32(28,29)22(23,24)25/h2-13H,1H3/q+1
InChIKeyUGLOLAUGCWBNKH-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.27
Rot. Bonds4

About phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate

phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate (PubChem CID 57191855) has the molecular formula C22H15F3NO5S+ and a molecular weight of 462.43 g/mol. Its IUPAC name is phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate.

Molecular Properties

Compound Namephenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate
PubChem CID57191855
Molecular FormulaC22H15F3NO5S+
Molecular Weight462.43 g/mol
Exact Mass462.06
IUPAC Namephenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C22H15F3NO5S/c1-26-16-11-6-5-10-15(16)19(21(27)30-14-8-3-2-4-9-14)20-17(26)12-7-13-18(20)31-32(28,29)22(23,24)25/h2-13H,1H3/q+1
InChIKeyUGLOLAUGCWBNKH-UHFFFAOYSA-N
XLogP4.27
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate?
The IUPAC name of phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate (CID 57191855) is phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate.
What is the SMILES notation for phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate?
The canonical SMILES for phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate is C[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21.
What is the InChIKey of phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate?
The InChIKey is UGLOLAUGCWBNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3NO5S/c1-26-16-11-6-5-10-15(16)19(21(27)30-14-8-3-2-4-9-14)20-17(26)12-7-13-18(20)31-32(28,29)22(23,24)25/h2-13H,1H3/q+1.
What are the key properties of phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate?
phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate has a molecular weight of 462.43 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 10-methyl-1-(trifluoromethylsulfonyloxy)acridin-10-ium-9-carboxylate is sourced from PubChem (CID 57191855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).