2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate

C26H24O5S — CID 19020041

IUPAC2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(/C=C/c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H24O5S/c1-20(2)26(27)31-19-18-30-23-14-10-21(11-15-23)8-9-22-12-16-25(17-13-22)32(28,29)24-6-4-3-5-7-24/h3-17H,1,18-19H2,2H3/b9-8+
InChIKeyHHNVDIRZUCBVMC-CMDGGOBGSA-N
MW448.54 g/mol
LogP5.19
Rot. Bonds9

About 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 19020041) has the molecular formula C26H24O5S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID19020041
Molecular FormulaC26H24O5S
Molecular Weight448.54 g/mol
Exact Mass448.13
IUPAC Name2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(/C=C/c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H24O5S/c1-20(2)26(27)31-19-18-30-23-14-10-21(11-15-23)8-9-22-12-16-25(17-13-22)32(28,29)24-6-4-3-5-7-24/h3-17H,1,18-19H2,2H3/b9-8+
InChIKeyHHNVDIRZUCBVMC-CMDGGOBGSA-N
XLogP5.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 54075363
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 66808695
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
CID 118976656
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 102003786
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101112542
2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
CID 160633898

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 19020041) is 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(/C=C/c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is HHNVDIRZUCBVMC-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H24O5S/c1-20(2)26(27)31-19-18-30-23-14-10-21(11-15-23)8-9-22-12-16-25(17-13-22)32(28,29)24-6-4-3-5-7-24/h3-17H,1,18-19H2,2H3/b9-8+.
What are the key properties of 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 448.54 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19020041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).