2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate

C27H22F3NO8S — CID 23358327

IUPAC2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
SMILESCC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CC(=O)O)c3ccccc23)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H21NO5.CHF3O3S/c1-15-12-18(17(3)28)13-16(2)25(15)32-26(31)24-19-8-4-6-10-21(19)27(14-23(29)30)22-11-7-5-9-20(22)24;2-1(3,4)8(5,6)7/h4-13H,14H2,1-3H3;(H,5,6,7)
InChIKeyNQWYNDNHGHZBQO-UHFFFAOYSA-N
MW577.53 g/mol
LogP4.46
Rot. Bonds5

About 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate

2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate (PubChem CID 23358327) has the molecular formula C27H22F3NO8S and a molecular weight of 577.53 g/mol. Its IUPAC name is 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
PubChem CID23358327
Molecular FormulaC27H22F3NO8S
Molecular Weight577.53 g/mol
Exact Mass577.10
IUPAC Name2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
SMILESCC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CC(=O)O)c3ccccc23)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H21NO5.CHF3O3S/c1-15-12-18(17(3)28)13-16(2)25(15)32-26(31)24-19-8-4-6-10-21(19)27(14-23(29)30)22-11-7-5-9-20(22)24;2-1(3,4)8(5,6)7/h4-13H,14H2,1-3H3;(H,5,6,7)
InChIKeyNQWYNDNHGHZBQO-UHFFFAOYSA-N
XLogP4.46
TPSA141.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The IUPAC name of 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate (CID 23358327) is 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate.
What is the SMILES notation for 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The canonical SMILES for 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate is CC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CC(=O)O)c3ccccc23)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
The InChIKey is NQWYNDNHGHZBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5.CHF3O3S/c1-15-12-18(17(3)28)13-16(2)25(15)32-26(31)24-19-8-4-6-10-21(19)27(14-23(29)30)22-11-7-5-9-20(22)24;2-1(3,4)8(5,6)7/h4-13H,14H2,1-3H3;(H,5,6,7).
What are the key properties of 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate?
2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate has a molecular weight of 577.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-acetyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate is sourced from PubChem (CID 23358327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).