methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate

C22H15F3O7S — CID 56850496

IUPACmethyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(O)c1
InChIInChI=1S/C22H15F3O7S/c1-31-21(28)18-12-14(9-10-16(18)13-5-4-6-15(26)11-13)20(27)17-7-2-3-8-19(17)32-33(29,30)22(23,24)25/h2-12,26H,1H3
InChIKeyPGIBZCDFJIDAKI-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.31
Rot. Bonds6

About methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate

methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate (PubChem CID 56850496) has the molecular formula C22H15F3O7S and a molecular weight of 480.42 g/mol. Its IUPAC name is methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate
PubChem CID56850496
Molecular FormulaC22H15F3O7S
Molecular Weight480.42 g/mol
Exact Mass480.05
IUPAC Namemethyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(O)c1
InChIInChI=1S/C22H15F3O7S/c1-31-21(28)18-12-14(9-10-16(18)13-5-4-6-15(26)11-13)20(27)17-7-2-3-8-19(17)32-33(29,30)22(23,24)25/h2-12,26H,1H3
InChIKeyPGIBZCDFJIDAKI-UHFFFAOYSA-N
XLogP4.31
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-((Acetyloxy)methyl)-1,8-dihydroxy-9,10-anthracenedione
CID 10425624
WS-5995 C
CID 10360755
Methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 2870897
Aloesaponarin I
CID 11098986
WS-5995 B
CID 156388
4-(1,8-Dihydroxy-9-oxo-9,10-dihydro-anthracen-2-ylmethyl)-benzoic acid methyl ester
CID 10044926
methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate
CID 5289026
1-Hydroxy-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid isobutyl ester
CID 3126048
4,5-Dihydroxy-10-oxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester
CID 10493279
Methyl 2-(3-acetyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl)acetate
CID 2754656
Rhein methylester
CID 44583637
Methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate?
The IUPAC name of methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate (CID 56850496) is methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate.
What is the SMILES notation for methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate?
The canonical SMILES for methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate is COC(=O)c1cc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(O)c1.
What is the InChIKey of methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate?
The InChIKey is PGIBZCDFJIDAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O7S/c1-31-21(28)18-12-14(9-10-16(18)13-5-4-6-15(26)11-13)20(27)17-7-2-3-8-19(17)32-33(29,30)22(23,24)25/h2-12,26H,1H3.
What are the key properties of methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate?
methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate has a molecular weight of 480.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate is sourced from PubChem (CID 56850496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).