disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate

C16H8N2Na2O6S2 — CID 162699835

IUPACdisodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESN#Cc1ccc(/C=C/c2ccc(C#N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C16H10N2O6S2.2Na/c17-9-11-1-3-13(15(7-11)25(19,20)21)5-6-14-4-2-12(10-18)8-16(14)26(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b6-5+;;
InChIKeyFECUKAQKBJOSJW-TXOOBNKBSA-L
MW434.36 g/mol
LogP-4.58
Rot. Bonds4

About disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate

disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 162699835) has the molecular formula C16H8N2Na2O6S2 and a molecular weight of 434.36 g/mol. Its IUPAC name is disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID162699835
Molecular FormulaC16H8N2Na2O6S2
Molecular Weight434.36 g/mol
Exact Mass433.96
IUPAC Namedisodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESN#Cc1ccc(/C=C/c2ccc(C#N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C16H10N2O6S2.2Na/c17-9-11-1-3-13(15(7-11)25(19,20)21)5-6-14-4-2-12(10-18)8-16(14)26(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b6-5+;;
InChIKeyFECUKAQKBJOSJW-TXOOBNKBSA-L
XLogP-4.58
TPSA161.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 5-4.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 162699835) is disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate is N#Cc1ccc(/C=C/c2ccc(C#N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is FECUKAQKBJOSJW-TXOOBNKBSA-L. The full InChI is InChI=1S/C16H10N2O6S2.2Na/c17-9-11-1-3-13(15(7-11)25(19,20)21)5-6-14-4-2-12(10-18)8-16(14)26(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b6-5+;;.
What are the key properties of disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate?
disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 434.36 g/mol, XLogP of -4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-cyano-2-[(E)-2-(4-cyano-2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 162699835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).