2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate

C24H17F4NO7S — CID 23358385

IUPAC2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
SMILESCc1cc(F)ccc1OC(=O)c1c2ccccc2[n+](CC(=O)O)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H16FNO4.CHF3O3S/c1-14-12-15(24)10-11-20(14)29-23(28)22-16-6-2-4-8-18(16)25(13-21(26)27)19-9-5-3-7-17(19)22;2-1(3,4)8(5,6)7/h2-12H,13H2,1H3;(H,5,6,7)
InChIKeyBFMSJSSPTMPRDE-UHFFFAOYSA-N
MW539.46 g/mol
LogP4.08
Rot. Bonds4

About 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate

2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate (PubChem CID 23358385) has the molecular formula C24H17F4NO7S and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
PubChem CID23358385
Molecular FormulaC24H17F4NO7S
Molecular Weight539.46 g/mol
Exact Mass539.07
IUPAC Name2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
SMILESCc1cc(F)ccc1OC(=O)c1c2ccccc2[n+](CC(=O)O)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H16FNO4.CHF3O3S/c1-14-12-15(24)10-11-20(14)29-23(28)22-16-6-2-4-8-18(16)25(13-21(26)27)19-9-5-3-7-17(19)22;2-1(3,4)8(5,6)7/h2-12H,13H2,1H3;(H,5,6,7)
InChIKeyBFMSJSSPTMPRDE-UHFFFAOYSA-N
XLogP4.08
TPSA124.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 15250604
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 18923170
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 139025619
10-(carboxymethyl)-1-(2-chloronaphthalen-1-yl)acridin-10-ium-9-carboxylic acid;trifluoromethanesulfonate
CID 173239809
CID 15288394
CID 15288394
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
CID 22402892
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)
CID 158975462
(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate
CID 10887023
CID 15229707
CID 15229707

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The IUPAC name of 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate (CID 23358385) is 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate.
What is the SMILES notation for 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The canonical SMILES for 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate is Cc1cc(F)ccc1OC(=O)c1c2ccccc2[n+](CC(=O)O)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The InChIKey is BFMSJSSPTMPRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO4.CHF3O3S/c1-14-12-15(24)10-11-20(14)29-23(28)22-16-6-2-4-8-18(16)25(13-21(26)27)19-9-5-3-7-17(19)22;2-1(3,4)8(5,6)7/h2-12H,13H2,1H3;(H,5,6,7).
What are the key properties of 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate has a molecular weight of 539.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate is sourced from PubChem (CID 23358385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).