ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate

C22H26O7S — CID 58816032

IUPACethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OC/C=C/c2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H26O7S/c1-5-26-21(23)22(2,3)28-19-14-12-18(13-15-19)27-16-6-7-17-8-10-20(11-9-17)29-30(4,24)25/h6-15H,5,16H2,1-4H3/b7-6+
InChIKeyUAFMIOXZRQKDMA-VOTSOKGWSA-N
MW434.51 g/mol
LogP3.84
Rot. Bonds10

About ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate

ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate (PubChem CID 58816032) has the molecular formula C22H26O7S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate
PubChem CID58816032
Molecular FormulaC22H26O7S
Molecular Weight434.51 g/mol
Exact Mass434.14
IUPAC Nameethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OC/C=C/c2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H26O7S/c1-5-26-21(23)22(2,3)28-19-14-12-18(13-15-19)27-16-6-7-17-8-10-20(11-9-17)29-30(4,24)25/h6-15H,5,16H2,1-4H3/b7-6+
InChIKeyUAFMIOXZRQKDMA-VOTSOKGWSA-N
XLogP3.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate
CID 72792063
ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate
CID 58754019
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
CID 11169347
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-[3-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylpropanoate
CID 143092770
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate
CID 54587554
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate (CID 58816032) is ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(OC/C=C/c2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate?
The InChIKey is UAFMIOXZRQKDMA-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H26O7S/c1-5-26-21(23)22(2,3)28-19-14-12-18(13-15-19)27-16-6-7-17-8-10-20(11-9-17)29-30(4,24)25/h6-15H,5,16H2,1-4H3/b7-6+.
What are the key properties of ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate has a molecular weight of 434.51 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate is sourced from PubChem (CID 58816032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).