tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate

C22H23ClO6S — CID 70673312

IUPACtert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc2c(c1)S(=O)(=O)C(C)(C)C2=O
InChIInChI=1S/C22H23ClO6S/c1-21(2,3)29-19(24)12-28-17-9-7-14(23)11-16(17)13-6-8-15-18(10-13)30(26,27)22(4,5)20(15)25/h6-11H,12H2,1-5H3
InChIKeyJLEUAPWRVPRVDM-UHFFFAOYSA-N
MW450.94 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate

tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate (PubChem CID 70673312) has the molecular formula C22H23ClO6S and a molecular weight of 450.94 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate
PubChem CID70673312
Molecular FormulaC22H23ClO6S
Molecular Weight450.94 g/mol
Exact Mass450.09
IUPAC Nametert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc2c(c1)S(=O)(=O)C(C)(C)C2=O
InChIInChI=1S/C22H23ClO6S/c1-21(2,3)29-19(24)12-28-17-9-7-14(23)11-16(17)13-6-8-15-18(10-13)30(26,27)22(4,5)20(15)25/h6-11H,12H2,1-5H3
InChIKeyJLEUAPWRVPRVDM-UHFFFAOYSA-N
XLogP4.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
CID 70866295
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
CID 91272087
tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate
CID 58522046
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
CID 70673226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate (CID 70673312) is tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc2c(c1)S(=O)(=O)C(C)(C)C2=O.
What is the InChIKey of tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate?
The InChIKey is JLEUAPWRVPRVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO6S/c1-21(2,3)29-19(24)12-28-17-9-7-14(23)11-16(17)13-6-8-15-18(10-13)30(26,27)22(4,5)20(15)25/h6-11H,12H2,1-5H3.
What are the key properties of tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate?
tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate has a molecular weight of 450.94 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate is sourced from PubChem (CID 70673312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).