tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate

C19H21ClO5S — CID 70673466

IUPACtert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H21ClO5S/c1-19(2,3)25-18(21)12-24-17-10-7-14(20)11-16(17)13-5-8-15(9-6-13)26(4,22)23/h5-11H,12H2,1-4H3
InChIKeyCKWBQDYKEPZHOC-UHFFFAOYSA-N
MW396.89 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate

tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate (PubChem CID 70673466) has the molecular formula C19H21ClO5S and a molecular weight of 396.89 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
PubChem CID70673466
Molecular FormulaC19H21ClO5S
Molecular Weight396.89 g/mol
Exact Mass396.08
IUPAC Nametert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H21ClO5S/c1-19(2,3)25-18(21)12-24-17-10-7-14(20)11-16(17)13-5-8-15(9-6-13)26(4,22)23/h5-11H,12H2,1-4H3
InChIKeyCKWBQDYKEPZHOC-UHFFFAOYSA-N
XLogP4.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
CID 91272087
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-(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-(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
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate (CID 70673466) is tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate?
The InChIKey is CKWBQDYKEPZHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO5S/c1-19(2,3)25-18(21)12-24-17-10-7-14(20)11-16(17)13-5-8-15(9-6-13)26(4,22)23/h5-11H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate?
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate has a molecular weight of 396.89 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate is sourced from PubChem (CID 70673466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).