tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate

C24H23ClO5S — CID 86627028

IUPACtert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23ClO5S/c1-24(2,3)30-23(26)16-29-22-14-11-18(25)15-21(22)17-9-12-20(13-10-17)31(27,28)19-7-5-4-6-8-19/h4-15H,16H2,1-3H3
InChIKeyIDAPELQIRLQZOL-UHFFFAOYSA-N
MW458.96 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate

tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate (PubChem CID 86627028) has the molecular formula C24H23ClO5S and a molecular weight of 458.96 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
PubChem CID86627028
Molecular FormulaC24H23ClO5S
Molecular Weight458.96 g/mol
Exact Mass458.10
IUPAC Nametert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23ClO5S/c1-24(2,3)30-23(26)16-29-22-14-11-18(25)15-21(22)17-9-12-20(13-10-17)31(27,28)19-7-5-4-6-8-19/h4-15H,16H2,1-3H3
InChIKeyIDAPELQIRLQZOL-UHFFFAOYSA-N
XLogP5.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.96
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
CID 91272087
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
CID 70866295
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate
CID 70673312
tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
CID 70673226
tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate (CID 86627028) is tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate?
The InChIKey is IDAPELQIRLQZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO5S/c1-24(2,3)30-23(26)16-29-22-14-11-18(25)15-21(22)17-9-12-20(13-10-17)31(27,28)19-7-5-4-6-8-19/h4-15H,16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate?
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate has a molecular weight of 458.96 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate is sourced from PubChem (CID 86627028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).