tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate

C26H25F3O9S — CID 70041675

IUPACtert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC(=O)C(F)(F)F)c(CCOCC(=O)OCC2=Cc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C26H25F3O9S/c1-25(2,3)38-23(31)18-8-9-20(37-24(32)26(27,28)29)16(12-18)10-11-35-15-22(30)36-14-19-13-17-6-4-5-7-21(17)39(19,33)34/h4-9,12-13H,10-11,14-15H2,1-3H3
InChIKeyIJGIOCHHALSYSD-UHFFFAOYSA-N
MW570.54 g/mol
LogP4.04
Rot. Bonds9

About tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate

tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate (PubChem CID 70041675) has the molecular formula C26H25F3O9S and a molecular weight of 570.54 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate
PubChem CID70041675
Molecular FormulaC26H25F3O9S
Molecular Weight570.54 g/mol
Exact Mass570.12
IUPAC Nametert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC(=O)C(F)(F)F)c(CCOCC(=O)OCC2=Cc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C26H25F3O9S/c1-25(2,3)38-23(31)18-8-9-20(37-24(32)26(27,28)29)16(12-18)10-11-35-15-22(30)36-14-19-13-17-6-4-5-7-21(17)39(19,33)34/h4-9,12-13H,10-11,14-15H2,1-3H3
InChIKeyIJGIOCHHALSYSD-UHFFFAOYSA-N
XLogP4.04
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate?
The IUPAC name of tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate (CID 70041675) is tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate?
The canonical SMILES for tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate is CC(C)(C)OC(=O)c1ccc(OC(=O)C(F)(F)F)c(CCOCC(=O)OCC2=Cc3ccccc3S2(=O)=O)c1.
What is the InChIKey of tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate?
The InChIKey is IJGIOCHHALSYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O9S/c1-25(2,3)38-23(31)18-8-9-20(37-24(32)26(27,28)29)16(12-18)10-11-35-15-22(30)36-14-19-13-17-6-4-5-7-21(17)39(19,33)34/h4-9,12-13H,10-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate?
tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate has a molecular weight of 570.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate is sourced from PubChem (CID 70041675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).