2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate

C25H30O5S — CID 54075363

IUPAC2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C=Cc2ccc(S(=O)(=O)C[C@H](C)CC)cc2)cc1
InChIInChI=1S/C25H30O5S/c1-5-20(4)18-31(27,28)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)29-16-17-30-25(26)19(2)3/h6-15,20H,2,5,16-18H2,1,3-4H3/t20-/m1/s1
InChIKeyMJHRHBOEBUVMPM-HXUWFJFHSA-N
MW442.58 g/mol
LogP5.17
Rot. Bonds11

About 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 54075363) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID54075363
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C=Cc2ccc(S(=O)(=O)C[C@H](C)CC)cc2)cc1
InChIInChI=1S/C25H30O5S/c1-5-20(4)18-31(27,28)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)29-16-17-30-25(26)19(2)3/h6-15,20H,2,5,16-18H2,1,3-4H3/t20-/m1/s1
InChIKeyMJHRHBOEBUVMPM-HXUWFJFHSA-N
XLogP5.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.17
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-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 19020026
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
[1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 54355633
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 172829854
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 54075363) is 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C=Cc2ccc(S(=O)(=O)C[C@H](C)CC)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is MJHRHBOEBUVMPM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30O5S/c1-5-20(4)18-31(27,28)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)29-16-17-30-25(26)19(2)3/h6-15,20H,2,5,16-18H2,1,3-4H3/t20-/m1/s1.
What are the key properties of 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 442.58 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54075363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).