[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate

C22H22O6S — CID 156621377

IUPAC[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(S(=O)(=O)c2ccc(COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C22H22O6S/c1-15(2)21(23)27-13-17-5-9-19(10-6-17)29(25,26)20-11-7-18(8-12-20)14-28-22(24)16(3)4/h5-12H,1,3,13-14H2,2,4H3
InChIKeyGFUIPDYHBNDFLV-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.76
Rot. Bonds8

About [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate

[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate (PubChem CID 156621377) has the molecular formula C22H22O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
PubChem CID156621377
Molecular FormulaC22H22O6S
Molecular Weight414.48 g/mol
Exact Mass414.11
IUPAC Name[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(S(=O)(=O)c2ccc(COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C22H22O6S/c1-15(2)21(23)27-13-17-5-9-19(10-6-17)29(25,26)20-11-7-18(8-12-20)14-28-22(24)16(3)4/h5-12H,1,3,13-14H2,2,4H3
InChIKeyGFUIPDYHBNDFLV-UHFFFAOYSA-N
XLogP3.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
CID 140797428
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;butane
CID 174907722
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 89424130

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate (CID 156621377) is [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(S(=O)(=O)c2ccc(COC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate?
The InChIKey is GFUIPDYHBNDFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S/c1-15(2)21(23)27-13-17-5-9-19(10-6-17)29(25,26)20-11-7-18(8-12-20)14-28-22(24)16(3)4/h5-12H,1,3,13-14H2,2,4H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate has a molecular weight of 414.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 156621377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).