propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate

C22H26O8S — CID 4149665

IUPACpropyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate
SMILESCCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCC)cc2)cc1
InChIInChI=1S/C22H26O8S/c1-3-13-27-21(23)15-29-17-5-9-19(10-6-17)31(25,26)20-11-7-18(8-12-20)30-16-22(24)28-14-4-2/h5-12H,3-4,13-16H2,1-2H3
InChIKeyVJCSFLRDWGFMBO-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.18
Rot. Bonds12

About propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate

propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate (PubChem CID 4149665) has the molecular formula C22H26O8S and a molecular weight of 450.51 g/mol. Its IUPAC name is propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Namepropyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate
PubChem CID4149665
Molecular FormulaC22H26O8S
Molecular Weight450.51 g/mol
Exact Mass450.13
IUPAC Namepropyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate
SMILESCCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCC)cc2)cc1
InChIInChI=1S/C22H26O8S/c1-3-13-27-21(23)15-29-17-5-9-19(10-6-17)31(25,26)20-11-7-18(8-12-20)30-16-22(24)28-14-4-2/h5-12H,3-4,13-16H2,1-2H3
InChIKeyVJCSFLRDWGFMBO-UHFFFAOYSA-N
XLogP3.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

propyl 2-(4-ethylphenoxy)acetate
CID 78907907
propyl 2-(4-formylphenoxy)acetate
CID 17245126
propyl 2-(4-ethenylphenoxy)acetate
CID 23504150
propyl 2-(4-tributylstannylphenoxy)acetate
CID 22503207
propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(4-ethylphenoxy)acetate
CID 39415083
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
propyl 2-(3-methylphenoxy)acetate
CID 78907736
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate?
The IUPAC name of propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate (CID 4149665) is propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate.
What is the SMILES notation for propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate?
The canonical SMILES for propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate is CCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCC)cc2)cc1.
What is the InChIKey of propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate?
The InChIKey is VJCSFLRDWGFMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8S/c1-3-13-27-21(23)15-29-17-5-9-19(10-6-17)31(25,26)20-11-7-18(8-12-20)30-16-22(24)28-14-4-2/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate?
propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate has a molecular weight of 450.51 g/mol, XLogP of 3.18, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 4149665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).