4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid

C23H18N4O4S — CID 3020169

IUPAC4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C23H18N4O4S/c1-15-14-18(25-24-17-7-10-19(11-8-17)32(29,30)31)9-12-21(15)26-27-23-20-5-3-2-4-16(20)6-13-22(23)28/h2-14,28H,1H3,(H,29,30,31)/b25-24+,27-26+
InChIKeyPYZAJMGVJOOARU-JQRDNDPDSA-N
MW446.49 g/mol
LogP6.93
Rot. Bonds5

About 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid

4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 3020169) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
PubChem CID3020169
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C23H18N4O4S/c1-15-14-18(25-24-17-7-10-19(11-8-17)32(29,30)31)9-12-21(15)26-27-23-20-5-3-2-4-16(20)6-13-22(23)28/h2-14,28H,1H3,(H,29,30,31)/b25-24+,27-26+
InChIKeyPYZAJMGVJOOARU-JQRDNDPDSA-N
XLogP6.93
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
CID 170843851
CID 170843851
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 156676683
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
2-chloro-5-[[4-hydroxy-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 170843268
[3-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylphenyl]diazenyl]phenyl]-trimethylazanium chloride
CID 3081985
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid (CID 3020169) is 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1c(O)ccc2ccccc12.
What is the InChIKey of 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is PYZAJMGVJOOARU-JQRDNDPDSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-15-14-18(25-24-17-7-10-19(11-8-17)32(29,30)31)9-12-21(15)26-27-23-20-5-3-2-4-16(20)6-13-22(23)28/h2-14,28H,1H3,(H,29,30,31)/b25-24+,27-26+.
What are the key properties of 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid?
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 446.49 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 3020169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).