(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate

C22H9F7O6S — CID 118284491

IUPAC(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
SMILESCc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2ccccc21
InChIInChI=1S/C22H9F7O6S/c1-8-13(23)6-11-17(15(8)25)33-18-12(21(11)10-5-3-2-4-9(10)20(30)34-21)7-14(24)19(16(18)26)35-36(31,32)22(27,28)29/h2-7H,1H3
InChIKeyFKTBSNNCTSMOSJ-UHFFFAOYSA-N
MW534.36 g/mol
LogP5.35
Rot. Bonds2

About (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate

(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate (PubChem CID 118284491) has the molecular formula C22H9F7O6S and a molecular weight of 534.36 g/mol. Its IUPAC name is (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
PubChem CID118284491
Molecular FormulaC22H9F7O6S
Molecular Weight534.36 g/mol
Exact Mass534.00
IUPAC Name(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
SMILESCc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2ccccc21
InChIInChI=1S/C22H9F7O6S/c1-8-13(23)6-11-17(15(8)25)33-18-12(21(11)10-5-3-2-4-9(10)20(30)34-21)7-14(24)19(16(18)26)35-36(31,32)22(27,28)29/h2-7H,1H3
InChIKeyFKTBSNNCTSMOSJ-UHFFFAOYSA-N
XLogP5.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide
CID 161127030
[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate
CID 118284467
3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 10721007
[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
CID 159554659
dipotassium;N-(4-aminocyclohexyl)-7-methyl-2-oxochromene-3-carboxamide;hydride;methane;methanol;methyl formate;oxido formate;[2',4',5',7'-tetrafluoro-6'-methyl-5-[2-[4-[(7-methyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]acetyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;[2',4',5',7'-tetrafluoro-6'-methyl-6-[2-[4-[(7-methyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]acetyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 162234737
3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58640918
3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374
3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 22946616
[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride
CID 158880079
[4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate
CID 22572340
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21072228

Frequently Asked Questions

What is the IUPAC name of (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate?
The IUPAC name of (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate (CID 118284491) is (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate?
The canonical SMILES for (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate is Cc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2ccccc21.
What is the InChIKey of (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate?
The InChIKey is FKTBSNNCTSMOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9F7O6S/c1-8-13(23)6-11-17(15(8)25)33-18-12(21(11)10-5-3-2-4-9(10)20(30)34-21)7-14(24)19(16(18)26)35-36(31,32)22(27,28)29/h2-7H,1H3.
What are the key properties of (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate?
(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate has a molecular weight of 534.36 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118284491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).