3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid

C22H9F7O7S — CID 118284468

IUPAC3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c2cc(F)c(=O)c(F)c-2oc2c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc12
InChIInChI=1S/C22H9F7O7S/c1-7-4-8(21(31)32)2-3-9(7)14-10-5-12(23)17(30)15(25)18(10)35-19-11(14)6-13(24)20(16(19)26)36-37(33,34)22(27,28)29/h2-6H,1H3,(H,31,32)
InChIKeyWYRROWABNWBIRF-UHFFFAOYSA-N
MW550.36 g/mol
LogP5.36
Rot. Bonds4

About 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid

3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid (PubChem CID 118284468) has the molecular formula C22H9F7O7S and a molecular weight of 550.36 g/mol. Its IUPAC name is 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid
PubChem CID118284468
Molecular FormulaC22H9F7O7S
Molecular Weight550.36 g/mol
Exact Mass550.00
IUPAC Name3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c2cc(F)c(=O)c(F)c-2oc2c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc12
InChIInChI=1S/C22H9F7O7S/c1-7-4-8(21(31)32)2-3-9(7)14-10-5-12(23)17(30)15(25)18(10)35-19-11(14)6-13(24)20(16(19)26)36-37(33,34)22(27,28)29/h2-6H,1H3,(H,31,32)
InChIKeyWYRROWABNWBIRF-UHFFFAOYSA-N
XLogP5.36
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.36
LogP ≤ 55.36
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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Related Compounds

2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid
CID 102075439
4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]-3-methylbenzoic acid
CID 53357171
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde
CID 177329637
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 86639880
(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 118284491
5,8-difluoro-9,10-dioxoanthracene-2-carboxylic acid
CID 135305382
4-(2,5-difluoro-4-methylphenyl)-3-hydroxybenzoic acid
CID 114103570
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243
4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid
CID 123301985
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid?
The IUPAC name of 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid (CID 118284468) is 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid?
The canonical SMILES for 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1c2cc(F)c(=O)c(F)c-2oc2c(F)c(OS(=O)(=O)C(F)(F)F)c(F)cc12.
What is the InChIKey of 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid?
The InChIKey is WYRROWABNWBIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9F7O7S/c1-7-4-8(21(31)32)2-3-9(7)14-10-5-12(23)17(30)15(25)18(10)35-19-11(14)6-13(24)20(16(19)26)36-37(33,34)22(27,28)29/h2-6H,1H3,(H,31,32).
What are the key properties of 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid?
3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid has a molecular weight of 550.36 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 118284468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).