4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid

C18H14N4O5S — CID 6366478

IUPAC4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
SMILESO=c1cc/c(=N\Nc2ccc(S(=O)(=O)O)cc2)c(=O)/c1=N\Nc1ccccc1
InChIInChI=1S/C18H14N4O5S/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27/h1-11,19-20H,(H,25,26,27)/b21-15+,22-17-
InChIKeyZXHGYODRRIYZMN-JMGJLQEMSA-N
MW398.40 g/mol
LogP0.38
Rot. Bonds5

About 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid

4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 6366478) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
PubChem CID6366478
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
SMILESO=c1cc/c(=N\Nc2ccc(S(=O)(=O)O)cc2)c(=O)/c1=N\Nc1ccccc1
InChIInChI=1S/C18H14N4O5S/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27/h1-11,19-20H,(H,25,26,27)/b21-15+,22-17-
InChIKeyZXHGYODRRIYZMN-JMGJLQEMSA-N
XLogP0.38
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

D&C Brown No. 1
CID 23675104
Sodium 4-((3-((2,4-dimethylphenyl)azo)-2,4-dihydroxyphenyl)azo)benzenesulphonate
CID 23677844
Benzenesulfonic acid, 4-(2-(3-(2-(2,4-dimethylphenyl)diazenyl)-2,4-dihydroxyphenyl)diazenyl)-, sodium salt (1:1)
CID 23668750
Acid Orange 24 (>90%)
CID 57351929
Benzenesulfonic acid, 4-(2-(2,4-dihydroxy-3-(2-phenyldiazenyl)phenyl)diazenyl)-, sodium salt (1:1)
CID 23664421
Sodium 4-[[2,4-dihydroxy-3-(phenylazo)phenyl]azo]benzenesulphonate
CID 23670879
(2E,6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione
CID 5463174
4-((3-((2,4-Dimethylphenyl)diazenyl)-2,6-dihydroxyphenyl)diazenyl)benzenesulfonic acid
CID 9571172
4-[2-[5-[(2,4-Dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 14838
benzenesulfonic acid, 4-((2,4-dihydroxy-3-(phenylazo)phenyl)azo)-, monosodium salt
CID 71438695
2,4-Bis-(phenylazo)-resorcinol
CID 19801535
3,5-Bis[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohexene-1-sulfonic acid
CID 119726

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid (CID 6366478) is 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid is O=c1cc/c(=N\Nc2ccc(S(=O)(=O)O)cc2)c(=O)/c1=N\Nc1ccccc1.
What is the InChIKey of 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
The InChIKey is ZXHGYODRRIYZMN-JMGJLQEMSA-N. The full InChI is InChI=1S/C18H14N4O5S/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27/h1-11,19-20H,(H,25,26,27)/b21-15+,22-17-.
What are the key properties of 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?
4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid has a molecular weight of 398.40 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 6366478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).