disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite

C28H20Na2O6S2 — CID 58517350

IUPACdisodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite
SMILESO=S([O-])Oc1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3OS(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C28H22O6S2.2Na/c29-35(30)33-27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)34-36(31)32;;/h1-20H,(H,29,30)(H,31,32);;/q;2*+1/p-2/b19-13+,20-14+;;
InChIKeyWAIYCSRFZVLZNQ-HPKCLRQXSA-L
MW562.58 g/mol
LogP0.05
Rot. Bonds9

About disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite

disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite (PubChem CID 58517350) has the molecular formula C28H20Na2O6S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite.

Molecular Properties

Compound Namedisodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite
PubChem CID58517350
Molecular FormulaC28H20Na2O6S2
Molecular Weight562.58 g/mol
Exact Mass562.05
IUPAC Namedisodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite
SMILESO=S([O-])Oc1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3OS(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C28H22O6S2.2Na/c29-35(30)33-27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)34-36(31)32;;/h1-20H,(H,29,30)(H,31,32);;/q;2*+1/p-2/b19-13+,20-14+;;
InChIKeyWAIYCSRFZVLZNQ-HPKCLRQXSA-L
XLogP0.05
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-prop-1-enylphenyl) sulfite
CID 175142928
disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate
CID 59575130
1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 165096069
potassium azulen-1-yl sulfite
CID 174713205
2-[(E)-2-(4-phenylphenyl)ethenyl]benzoic acid
CID 46868614
1-(2-phenylethenyl)-2-[2-(2-phenylethenyl)phenoxy]benzene;phosphoric acid
CID 155345886
2-[2-(2-phenylethenyl)phenoxy]ethanol
CID 70576558
sodium phenyl sulfite
CID 68748465
1-but-3-enyl-2-[(E)-2-[4-[4-[(E)-2-(2-but-3-enylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 173376876
[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate
CID 70586755
1-phenyl-4-[(1Z,3E)-4-(4-phenylphenyl)buta-1,3-dienyl]benzene
CID 54609084
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886

Frequently Asked Questions

What is the IUPAC name of disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite?
The IUPAC name of disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite (CID 58517350) is disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite.
What is the SMILES notation for disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite?
The canonical SMILES for disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite is O=S([O-])Oc1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3OS(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite?
The InChIKey is WAIYCSRFZVLZNQ-HPKCLRQXSA-L. The full InChI is InChI=1S/C28H22O6S2.2Na/c29-35(30)33-27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)34-36(31)32;;/h1-20H,(H,29,30)(H,31,32);;/q;2*+1/p-2/b19-13+,20-14+;;.
What are the key properties of disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite?
disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite has a molecular weight of 562.58 g/mol, XLogP of 0.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-[(E)-2-[4-[4-[(E)-2-(2-sulfinatooxyphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl] sulfite is sourced from PubChem (CID 58517350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).