[4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid

C22H17F3NO8PS — CID 87730503

IUPAC[4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid
SMILESCN1c2ccccc2C(C(=O)Oc2ccc(P(=O)(O)O)cc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C22H17F3NO8PS/c1-26-16-6-3-2-5-15(16)19(21(27)33-13-9-11-14(12-10-13)35(28,29)30)20-17(26)7-4-8-18(20)34-36(31,32)22(23,24)25/h2-12,19H,1H3,(H2,28,29,30)
InChIKeyKNAQPZKESHWNDK-UHFFFAOYSA-N
MW543.41 g/mol
LogP3.54
Rot. Bonds5

About [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid

[4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid (PubChem CID 87730503) has the molecular formula C22H17F3NO8PS and a molecular weight of 543.41 g/mol. Its IUPAC name is [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid
PubChem CID87730503
Molecular FormulaC22H17F3NO8PS
Molecular Weight543.41 g/mol
Exact Mass543.04
IUPAC Name[4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid
SMILESCN1c2ccccc2C(C(=O)Oc2ccc(P(=O)(O)O)cc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C22H17F3NO8PS/c1-26-16-6-3-2-5-15(16)19(21(27)33-13-9-11-14(12-10-13)35(28,29)30)20-17(26)7-4-8-18(20)34-36(31,32)22(23,24)25/h2-12,19H,1H3,(H2,28,29,30)
InChIKeyKNAQPZKESHWNDK-UHFFFAOYSA-N
XLogP3.54
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid?
The IUPAC name of [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid (CID 87730503) is [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid.
What is the SMILES notation for [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid?
The canonical SMILES for [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid is CN1c2ccccc2C(C(=O)Oc2ccc(P(=O)(O)O)cc2)c2c(OS(=O)(=O)C(F)(F)F)cccc21.
What is the InChIKey of [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid?
The InChIKey is KNAQPZKESHWNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3NO8PS/c1-26-16-6-3-2-5-15(16)19(21(27)33-13-9-11-14(12-10-13)35(28,29)30)20-17(26)7-4-8-18(20)34-36(31,32)22(23,24)25/h2-12,19H,1H3,(H2,28,29,30).
What are the key properties of [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid?
[4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid has a molecular weight of 543.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-methyl-1-(trifluoromethylsulfonyloxy)-9H-acridine-9-carbonyl]oxyphenyl]phosphonic acid is sourced from PubChem (CID 87730503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).