1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene

C26H26O4S2 — CID 76573331

IUPAC1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene
SMILESCc1ccc(C=Cc2cc(S(C)(=O)=O)c(C=Cc3ccc(C)cc3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C26H26O4S2/c1-19-5-9-21(10-6-19)13-15-23-17-26(32(4,29)30)24(18-25(23)31(3,27)28)16-14-22-11-7-20(2)8-12-22/h5-18H,1-4H3
InChIKeyOUBNODUXYZFULY-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.45
Rot. Bonds6

About 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene

1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene (PubChem CID 76573331) has the molecular formula C26H26O4S2 and a molecular weight of 466.62 g/mol. Its IUPAC name is 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene.

Molecular Properties

Compound Name1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene
PubChem CID76573331
Molecular FormulaC26H26O4S2
Molecular Weight466.62 g/mol
Exact Mass466.13
IUPAC Name1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene
SMILESCc1ccc(C=Cc2cc(S(C)(=O)=O)c(C=Cc3ccc(C)cc3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C26H26O4S2/c1-19-5-9-21(10-6-19)13-15-23-17-26(32(4,29)30)24(18-25(23)31(3,27)28)16-14-22-11-7-20(2)8-12-22/h5-18H,1-4H3
InChIKeyOUBNODUXYZFULY-UHFFFAOYSA-N
XLogP5.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 141387094
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
2,4-dimethyl-1-[(E)-2-(4-methylphenyl)ethenyl]benzene;methane
CID 161062923
2-[2-[4-[2-(2,5-dimethylphenyl)ethenyl]phenyl]ethenyl]-1,4-dimethylbenzene
CID 71374373
2,3-bis[2-(4-methylphenyl)ethenyl]naphthalene;ethane
CID 90817407
1-[(E)-2-[4-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]phenyl]phenyl]ethenyl]-3,5-dimethylbenzene
CID 158075827
15,16-dimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6-carbaldehyde
CID 10571839
1,4-bis[(Z)-2-(4-methylphenyl)ethenyl]naphthalene
CID 147563124
2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium
CID 53422956
6,15,16-trimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 10690281
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene?
The IUPAC name of 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene (CID 76573331) is 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene.
What is the SMILES notation for 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene?
The canonical SMILES for 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene is Cc1ccc(C=Cc2cc(S(C)(=O)=O)c(C=Cc3ccc(C)cc3)cc2S(C)(=O)=O)cc1.
What is the InChIKey of 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene?
The InChIKey is OUBNODUXYZFULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4S2/c1-19-5-9-21(10-6-19)13-15-23-17-26(32(4,29)30)24(18-25(23)31(3,27)28)16-14-22-11-7-20(2)8-12-22/h5-18H,1-4H3.
What are the key properties of 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene?
1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene has a molecular weight of 466.62 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene is sourced from PubChem (CID 76573331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).