methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate

C25H21F3O5S — CID 21217154

IUPACmethyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(OS(=O)(=O)C(F)(F)F)=CCC4(C)C)cc1
InChIInChI=1S/C25H21F3O5S/c1-24(2)11-10-22(33-34(30,31)25(26,27)28)20-13-19-12-17(8-9-18(19)14-21(20)24)15-4-6-16(7-5-15)23(29)32-3/h4-10,12-14H,11H2,1-3H3
InChIKeyFKEDATZLOYGTJO-UHFFFAOYSA-N
MW490.50 g/mol
LogP6.18
Rot. Bonds4

About methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate

methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate (PubChem CID 21217154) has the molecular formula C25H21F3O5S and a molecular weight of 490.50 g/mol. Its IUPAC name is methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate
PubChem CID21217154
Molecular FormulaC25H21F3O5S
Molecular Weight490.50 g/mol
Exact Mass490.11
IUPAC Namemethyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(OS(=O)(=O)C(F)(F)F)=CCC4(C)C)cc1
InChIInChI=1S/C25H21F3O5S/c1-24(2)11-10-22(33-34(30,31)25(26,27)28)20-13-19-12-17(8-9-18(19)14-21(20)24)15-4-6-16(7-5-15)23(29)32-3/h4-10,12-14H,11H2,1-3H3
InChIKeyFKEDATZLOYGTJO-UHFFFAOYSA-N
XLogP6.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate?
The IUPAC name of methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate (CID 21217154) is methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate?
The canonical SMILES for methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(OS(=O)(=O)C(F)(F)F)=CCC4(C)C)cc1.
What is the InChIKey of methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate?
The InChIKey is FKEDATZLOYGTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O5S/c1-24(2)11-10-22(33-34(30,31)25(26,27)28)20-13-19-12-17(8-9-18(19)14-21(20)24)15-4-6-16(7-5-15)23(29)32-3/h4-10,12-14H,11H2,1-3H3.
What are the key properties of methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate?
methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate has a molecular weight of 490.50 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate is sourced from PubChem (CID 21217154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).