dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C26H18K2N4O8S2 — CID 135570581

IUPACdipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2ccc(O)cc2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)[O-].[K+].[K+]
InChIInChI=1S/C26H20N4O8S2.2K/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b2-1+,29-27+,30-28+;;
InChIKeyXISHMBOLIWABPM-MAPAHAHLSA-L
MW656.78 g/mol
LogP-0.08
Rot. Bonds8

About dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 135570581) has the molecular formula C26H18K2N4O8S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID135570581
Molecular FormulaC26H18K2N4O8S2
Molecular Weight656.78 g/mol
Exact Mass655.98
IUPAC Namedipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2ccc(O)cc2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)[O-].[K+].[K+]
InChIInChI=1S/C26H20N4O8S2.2K/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b2-1+,29-27+,30-28+;;
InChIKeyXISHMBOLIWABPM-MAPAHAHLSA-L
XLogP-0.08
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 135570581) is dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1cc(/N=N/c2ccc(O)cc2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is XISHMBOLIWABPM-MAPAHAHLSA-L. The full InChI is InChI=1S/C26H20N4O8S2.2K/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b2-1+,29-27+,30-28+;;.
What are the key properties of dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 656.78 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 135570581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).