2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate

C33H32O6S — CID 11656939

IUPAC2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)cc3)c(OCCOS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C33H32O6S/c1-25-4-20-32(21-5-25)40(34,35)39-23-22-38-33-24-28(7-6-26-10-16-30(36-2)17-11-26)9-15-29(33)14-8-27-12-18-31(37-3)19-13-27/h4-21,24H,22-23H2,1-3H3/b7-6+,14-8+
InChIKeyLBWXYUCUTAYVLL-MDVYSFJGSA-N
MW556.68 g/mol
LogP7.14
Rot. Bonds12

About 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 11656939) has the molecular formula C33H32O6S and a molecular weight of 556.68 g/mol. Its IUPAC name is 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID11656939
Molecular FormulaC33H32O6S
Molecular Weight556.68 g/mol
Exact Mass556.19
IUPAC Name2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)cc3)c(OCCOS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C33H32O6S/c1-25-4-20-32(21-5-25)40(34,35)39-23-22-38-33-24-28(7-6-26-10-16-30(36-2)17-11-26)9-15-29(33)14-8-27-12-18-31(37-3)19-13-27/h4-21,24H,22-23H2,1-3H3/b7-6+,14-8+
InChIKeyLBWXYUCUTAYVLL-MDVYSFJGSA-N
XLogP7.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate
CID 101412692
2-(2-bromoethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11561767
2-(2-(18F)fluoroethoxy)-1,4-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11509622
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
CID 158521321
2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate
CID 59217428
1-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-4-methylbenzene
CID 13140763
2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate
CID 130408391
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170335133
tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate
CID 171626339
2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
CID 11823601

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 11656939) is 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate is COc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)cc3)c(OCCOS(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is LBWXYUCUTAYVLL-MDVYSFJGSA-N. The full InChI is InChI=1S/C33H32O6S/c1-25-4-20-32(21-5-25)40(34,35)39-23-22-38-33-24-28(7-6-26-10-16-30(36-2)17-11-26)9-15-29(33)14-8-27-12-18-31(37-3)19-13-27/h4-21,24H,22-23H2,1-3H3/b7-6+,14-8+.
What are the key properties of 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 556.68 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11656939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).