2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid

C21H11F3O7S — CID 22134777

IUPAC2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2c(OS(=O)(=O)C(F)(F)F)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C21H11F3O7S/c22-21(23,24)32(28,29)31-19-15-7-5-11(13-3-1-2-4-14(13)20(26)27)9-17(15)30-18-10-12(25)6-8-16(18)19/h1-10H,(H,26,27)
InChIKeyHIHTWOGRUGJRLP-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.49
Rot. Bonds4

About 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid

2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid (PubChem CID 22134777) has the molecular formula C21H11F3O7S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid
PubChem CID22134777
Molecular FormulaC21H11F3O7S
Molecular Weight464.37 g/mol
Exact Mass464.02
IUPAC Name2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2c(OS(=O)(=O)C(F)(F)F)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C21H11F3O7S/c22-21(23,24)32(28,29)31-19-15-7-5-11(13-3-1-2-4-14(13)20(26)27)9-17(15)30-18-10-12(25)6-8-16(18)19/h1-10H,(H,26,27)
InChIKeyHIHTWOGRUGJRLP-UHFFFAOYSA-N
XLogP4.49
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid?
The IUPAC name of 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid (CID 22134777) is 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid.
What is the SMILES notation for 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid?
The canonical SMILES for 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc2c(OS(=O)(=O)C(F)(F)F)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid?
The InChIKey is HIHTWOGRUGJRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3O7S/c22-21(23,24)32(28,29)31-19-15-7-5-11(13-3-1-2-4-14(13)20(26)27)9-17(15)30-18-10-12(25)6-8-16(18)19/h1-10H,(H,26,27).
What are the key properties of 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid?
2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid has a molecular weight of 464.37 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid is sourced from PubChem (CID 22134777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).