disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate

C26H16N4Na2O8S — CID 135409868

IUPACdisodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
SMILESO=C(O)c1cc(/N=N/c2cccc(S(=O)(=O)c3cccc(/N=N/c4ccc([O-])c(C(=O)O)c4)c3)c2)ccc1[O-].[Na+].[Na+]
InChIInChI=1S/C26H18N4O8S.2Na/c31-23-9-7-17(13-21(23)25(33)34)29-27-15-3-1-5-19(11-15)39(37,38)20-6-2-4-16(12-20)28-30-18-8-10-24(32)22(14-18)26(35)36;;/h1-14,31-32H,(H,33,34)(H,35,36);;/q;2*+1/p-2/b29-27+,30-28+;;
InChIKeyXDIYNPUJQIFMAL-ZQGAZYNISA-L
MW590.48 g/mol
LogP-1.10
Rot. Bonds8

About disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate

disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate (PubChem CID 135409868) has the molecular formula C26H16N4Na2O8S and a molecular weight of 590.48 g/mol. Its IUPAC name is disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate.

Molecular Properties

Compound Namedisodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
PubChem CID135409868
Molecular FormulaC26H16N4Na2O8S
Molecular Weight590.48 g/mol
Exact Mass590.05
IUPAC Namedisodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
SMILESO=C(O)c1cc(/N=N/c2cccc(S(=O)(=O)c3cccc(/N=N/c4ccc([O-])c(C(=O)O)c4)c3)c2)ccc1[O-].[Na+].[Na+]
InChIInChI=1S/C26H18N4O8S.2Na/c31-23-9-7-17(13-21(23)25(33)34)29-27-15-3-1-5-19(11-15)39(37,38)20-6-2-4-16(12-20)28-30-18-8-10-24(32)22(14-18)26(35)36;;/h1-14,31-32H,(H,33,34)(H,35,36);;/q;2*+1/p-2/b29-27+,30-28+;;
InChIKeyXDIYNPUJQIFMAL-ZQGAZYNISA-L
XLogP-1.10
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
CID 22706692
disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
CID 170847012
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
[3-(4-methylphenyl)sulfonylphenyl]-phenyldiazene
CID 162399692
CID 170844913
CID 170844913
CID 57354251
CID 57354251
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate
CID 135666459
sodium 2,4-dicarboxyphenolate
CID 159837316
4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
CID 13050202

Frequently Asked Questions

What is the IUPAC name of disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate?
The IUPAC name of disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate (CID 135409868) is disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate.
What is the SMILES notation for disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate?
The canonical SMILES for disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate is O=C(O)c1cc(/N=N/c2cccc(S(=O)(=O)c3cccc(/N=N/c4ccc([O-])c(C(=O)O)c4)c3)c2)ccc1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate?
The InChIKey is XDIYNPUJQIFMAL-ZQGAZYNISA-L. The full InChI is InChI=1S/C26H18N4O8S.2Na/c31-23-9-7-17(13-21(23)25(33)34)29-27-15-3-1-5-19(11-15)39(37,38)20-6-2-4-16(12-20)28-30-18-8-10-24(32)22(14-18)26(35)36;;/h1-14,31-32H,(H,33,34)(H,35,36);;/q;2*+1/p-2/b29-27+,30-28+;;.
What are the key properties of disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate?
disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate has a molecular weight of 590.48 g/mol, XLogP of -1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate is sourced from PubChem (CID 135409868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).