disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)

C56H42Na2O6S2 — CID 173032684

IUPACdisodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)
SMILESO=S(=O)([O-])c1cc(/C=C/c2ccccc2)ccc1-c1ccc(/C=C/c2ccccc2)cc1.O=S(=O)([O-])c1cc(/C=C/c2ccccc2)ccc1-c1ccc(/C=C/c2ccccc2)cc1.[Na+].[Na+]
InChIInChI=1S/2C28H22O3S.2Na/c2*29-32(30,31)28-21-25(14-13-23-9-5-2-6-10-23)17-20-27(28)26-18-15-24(16-19-26)12-11-22-7-3-1-4-8-22;;/h2*1-21H,(H,29,30,31);;/q;;2*+1/p-2/b2*12-11+,14-13+;;
InChIKeyQVYMXUJAODUDPE-CVZPLZGQSA-L
MW921.06 g/mol
LogP7.20
Rot. Bonds12

About disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)

disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate) (PubChem CID 173032684) has the molecular formula C56H42Na2O6S2 and a molecular weight of 921.06 g/mol. Its IUPAC name is disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate).

Molecular Properties

Compound Namedisodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)
PubChem CID173032684
Molecular FormulaC56H42Na2O6S2
Molecular Weight921.06 g/mol
Exact Mass920.22
IUPAC Namedisodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)
SMILESO=S(=O)([O-])c1cc(/C=C/c2ccccc2)ccc1-c1ccc(/C=C/c2ccccc2)cc1.O=S(=O)([O-])c1cc(/C=C/c2ccccc2)ccc1-c1ccc(/C=C/c2ccccc2)cc1.[Na+].[Na+]
InChIInChI=1S/2C28H22O3S.2Na/c2*29-32(30,31)28-21-25(14-13-23-9-5-2-6-10-23)17-20-27(28)26-18-15-24(16-19-26)12-11-22-7-3-1-4-8-22;;/h2*1-21H,(H,29,30,31);;/q;;2*+1/p-2/b2*12-11+,14-13+;;
InChIKeyQVYMXUJAODUDPE-CVZPLZGQSA-L
XLogP7.20
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.06
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(E)-2-phenylethenyl]-1-[4-[(Z)-2-phenylethenyl]phenyl]benzene
CID 177422540
2-(difluoromethylsulfonyl)-1,4-bis[2-(4-phenylphenyl)ethenyl]benzene
CID 5175611
chromium(6+);hexakis(octalene-1-sulfonate)
CID 157485438
stilbene;sulfuric acid
CID 67612140
2-[(E)-2-phenylethenyl]azulene
CID 12674002
disodium;hydride;(E)-stilbene
CID 173089328
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-[2,5-bis(2-phenylethenyl)phenyl]-1,4-bis(2-phenylethenyl)benzene
CID 71373696
tris[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]phosphane
CID 59742138
2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9,10-dione
CID 15152091
sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate
CID 141120826

Frequently Asked Questions

What is the IUPAC name of disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)?
The IUPAC name of disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate) (CID 173032684) is disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate).
What is the SMILES notation for disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)?
The canonical SMILES for disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate) is O=S(=O)([O-])c1cc(/C=C/c2ccccc2)ccc1-c1ccc(/C=C/c2ccccc2)cc1.O=S(=O)([O-])c1cc(/C=C/c2ccccc2)ccc1-c1ccc(/C=C/c2ccccc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)?
The InChIKey is QVYMXUJAODUDPE-CVZPLZGQSA-L. The full InChI is InChI=1S/2C28H22O3S.2Na/c2*29-32(30,31)28-21-25(14-13-23-9-5-2-6-10-23)17-20-27(28)26-18-15-24(16-19-26)12-11-22-7-3-1-4-8-22;;/h2*1-21H,(H,29,30,31);;/q;;2*+1/p-2/b2*12-11+,14-13+;;.
What are the key properties of disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate)?
disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate) has a molecular weight of 921.06 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(5-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]phenyl]benzenesulfonate) is sourced from PubChem (CID 173032684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).