tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate

C30H24F6O10S2 — CID 126569728

IUPACtert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2C(C)(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C30H24F6O10S2/c1-26(2,3)43-24(37)15-6-9-18-21(12-15)28(44-25(18)38)19-10-7-16(45-47(39,40)29(31,32)33)13-22(19)27(4,5)23-14-17(8-11-20(23)28)46-48(41,42)30(34,35)36/h6-14H,1-5H3
InChIKeyFESIZSWHANSJOO-UHFFFAOYSA-N
MW722.63 g/mol
LogP6.20
Rot. Bonds5

About tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate

tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate (PubChem CID 126569728) has the molecular formula C30H24F6O10S2 and a molecular weight of 722.63 g/mol. Its IUPAC name is tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
PubChem CID126569728
Molecular FormulaC30H24F6O10S2
Molecular Weight722.63 g/mol
Exact Mass722.07
IUPAC Nametert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2C(C)(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C30H24F6O10S2/c1-26(2,3)43-24(37)15-6-9-18-21(12-15)28(44-25(18)38)19-10-7-16(45-47(39,40)29(31,32)33)13-22(19)27(4,5)23-14-17(8-11-20(23)28)46-48(41,42)30(34,35)36/h6-14H,1-5H3
InChIKeyFESIZSWHANSJOO-UHFFFAOYSA-N
XLogP6.20
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.63
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate?
The IUPAC name of tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate (CID 126569728) is tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate.
What is the SMILES notation for tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate?
The canonical SMILES for tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2C(C)(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate?
The InChIKey is FESIZSWHANSJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6O10S2/c1-26(2,3)43-24(37)15-6-9-18-21(12-15)28(44-25(18)38)19-10-7-16(45-47(39,40)29(31,32)33)13-22(19)27(4,5)23-14-17(8-11-20(23)28)46-48(41,42)30(34,35)36/h6-14H,1-5H3.
What are the key properties of tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate?
tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate has a molecular weight of 722.63 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate is sourced from PubChem (CID 126569728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).