disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate

C28H20Na2O6S2 — CID 6434006

IUPACdisodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1/C=C\c1ccc(-c2ccc(/C=C\c3ccccc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C28H22O6S2.2Na/c29-35(30,31)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)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b19-13-,20-14-;;
InChIKeyPMPJQLCPEQFEJW-GNTLFSRWSA-L
MW562.58 g/mol
LogP-0.49
Rot. Bonds7

About disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate

disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate (PubChem CID 6434006) has the molecular formula C28H20Na2O6S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate
PubChem CID6434006
Molecular FormulaC28H20Na2O6S2
Molecular Weight562.58 g/mol
Exact Mass562.05
IUPAC Namedisodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1/C=C\c1ccc(-c2ccc(/C=C\c3ccccc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C28H22O6S2.2Na/c29-35(30,31)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)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b19-13-,20-14-;;
InChIKeyPMPJQLCPEQFEJW-GNTLFSRWSA-L
XLogP-0.49
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 5-0.49
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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Frequently Asked Questions

What is the IUPAC name of disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate (CID 6434006) is disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1ccccc1/C=C\c1ccc(-c2ccc(/C=C\c3ccccc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate?
The InChIKey is PMPJQLCPEQFEJW-GNTLFSRWSA-L. The full InChI is InChI=1S/C28H22O6S2.2Na/c29-35(30,31)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)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b19-13-,20-14-;;.
What are the key properties of disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate?
disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate has a molecular weight of 562.58 g/mol, XLogP of -0.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(Z)-2-[4-[4-[(Z)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 6434006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).