tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate

C23H27F3O9S — CID 11092718

IUPACtert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate
SMILESCOc1cc(OC(C)=O)cc2c(OS(=O)(=O)C(F)(F)F)c(CCCC(=O)OC(C)(C)C)cc(OC)c12
InChIInChI=1S/C23H27F3O9S/c1-13(27)33-15-11-16-20(18(12-15)32-6)17(31-5)10-14(8-7-9-19(28)34-22(2,3)4)21(16)35-36(29,30)23(24,25)26/h10-12H,7-9H2,1-6H3
InChIKeyWERPJSCNNHHLCM-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.68
Rot. Bonds9

About tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate

tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate (PubChem CID 11092718) has the molecular formula C23H27F3O9S and a molecular weight of 536.52 g/mol. Its IUPAC name is tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate
PubChem CID11092718
Molecular FormulaC23H27F3O9S
Molecular Weight536.52 g/mol
Exact Mass536.13
IUPAC Nametert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate
SMILESCOc1cc(OC(C)=O)cc2c(OS(=O)(=O)C(F)(F)F)c(CCCC(=O)OC(C)(C)C)cc(OC)c12
InChIInChI=1S/C23H27F3O9S/c1-13(27)33-15-11-16-20(18(12-15)32-6)17(31-5)10-14(8-7-9-19(28)34-22(2,3)4)21(16)35-36(29,30)23(24,25)26/h10-12H,7-9H2,1-6H3
InChIKeyWERPJSCNNHHLCM-UHFFFAOYSA-N
XLogP4.68
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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 tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate?
The IUPAC name of tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate (CID 11092718) is tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate?
The canonical SMILES for tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate is COc1cc(OC(C)=O)cc2c(OS(=O)(=O)C(F)(F)F)c(CCCC(=O)OC(C)(C)C)cc(OC)c12.
What is the InChIKey of tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate?
The InChIKey is WERPJSCNNHHLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O9S/c1-13(27)33-15-11-16-20(18(12-15)32-6)17(31-5)10-14(8-7-9-19(28)34-22(2,3)4)21(16)35-36(29,30)23(24,25)26/h10-12H,7-9H2,1-6H3.
What are the key properties of tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate?
tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate has a molecular weight of 536.52 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-acetyloxy-4,5-dimethoxy-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]butanoate is sourced from PubChem (CID 11092718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).