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

C24H18F3NO7S — CID 15250604

IUPAC2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
SMILESCc1ccccc1OC(=O)c1c2ccccc2[n+](CC(=O)O)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H17NO4.CHF3O3S/c1-15-8-2-7-13-20(15)28-23(27)22-16-9-3-5-11-18(16)24(14-21(25)26)19-12-6-4-10-17(19)22;2-1(3,4)8(5,6)7/h2-13H,14H2,1H3;(H,5,6,7)
InChIKeyYWLPTNROSNYPCG-UHFFFAOYSA-N
MW521.47 g/mol
LogP3.94
Rot. Bonds4

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

2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate (PubChem CID 15250604) has the molecular formula C24H18F3NO7S and a molecular weight of 521.47 g/mol. Its IUPAC name is 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
PubChem CID15250604
Molecular FormulaC24H18F3NO7S
Molecular Weight521.47 g/mol
Exact Mass521.08
IUPAC Name2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
SMILESCc1ccccc1OC(=O)c1c2ccccc2[n+](CC(=O)O)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H17NO4.CHF3O3S/c1-15-8-2-7-13-20(15)28-23(27)22-16-9-3-5-11-18(16)24(14-21(25)26)19-12-6-4-10-17(19)22;2-1(3,4)8(5,6)7/h2-13H,14H2,1H3;(H,5,6,7)
InChIKeyYWLPTNROSNYPCG-UHFFFAOYSA-N
XLogP3.94
TPSA124.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 53.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The IUPAC name of 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate (CID 15250604) is 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate.
What is the SMILES notation for 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The canonical SMILES for 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate is Cc1ccccc1OC(=O)c1c2ccccc2[n+](CC(=O)O)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The InChIKey is YWLPTNROSNYPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4.CHF3O3S/c1-15-8-2-7-13-20(15)28-23(27)22-16-9-3-5-11-18(16)24(14-21(25)26)19-12-6-4-10-17(19)22;2-1(3,4)8(5,6)7/h2-13H,14H2,1H3;(H,5,6,7).
What are the key properties of 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate has a molecular weight of 521.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate is sourced from PubChem (CID 15250604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).