3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid

C29H20N6O7S — CID 136995266

IUPAC3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=COc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(/N=N/c5ccc(O)cc5)ccc4c3O)cc2)cc1
InChIInChI=1S/C29H20N6O7S/c36-17-42-25-12-7-22(8-13-25)31-30-19-1-3-20(4-2-19)33-35-28-27(43(39,40)41)16-18-15-23(9-14-26(18)29(28)38)34-32-21-5-10-24(37)11-6-21/h1-17,37-38H,(H,39,40,41)/b31-30+,34-32+,35-33+
InChIKeyHXQKEULAOSXPEW-SVNZJNBPSA-N
MW596.58 g/mol
LogP8.28
Rot. Bonds9

About 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid

3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136995266) has the molecular formula C29H20N6O7S and a molecular weight of 596.58 g/mol. Its IUPAC name is 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID136995266
Molecular FormulaC29H20N6O7S
Molecular Weight596.58 g/mol
Exact Mass596.11
IUPAC Name3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=COc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(/N=N/c5ccc(O)cc5)ccc4c3O)cc2)cc1
InChIInChI=1S/C29H20N6O7S/c36-17-42-25-12-7-22(8-13-25)31-30-19-1-3-20(4-2-19)33-35-28-27(43(39,40)41)16-18-15-23(9-14-26(18)29(28)38)34-32-21-5-10-24(37)11-6-21/h1-17,37-38H,(H,39,40,41)/b31-30+,34-32+,35-33+
InChIKeyHXQKEULAOSXPEW-SVNZJNBPSA-N
XLogP8.28
TPSA195.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
CID 137180855
CID 137180855
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
7-[[5-hydroxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280020
1-N,4-N-bis[5-hydroxy-6-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]benzene-1,4-dicarboximidic acid
CID 136825532
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3544716
4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 22832
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
4-hydroxy-3-[[2-hydroxy-5-(hydroxymethyl)-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136510871
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
6-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136742448

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136995266) is 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid is O=COc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(/N=N/c5ccc(O)cc5)ccc4c3O)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is HXQKEULAOSXPEW-SVNZJNBPSA-N. The full InChI is InChI=1S/C29H20N6O7S/c36-17-42-25-12-7-22(8-13-25)31-30-19-1-3-20(4-2-19)33-35-28-27(43(39,40)41)16-18-15-23(9-14-26(18)29(28)38)34-32-21-5-10-24(37)11-6-21/h1-17,37-38H,(H,39,40,41)/b31-30+,34-32+,35-33+.
What are the key properties of 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid?
3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 596.58 g/mol, XLogP of 8.28, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-formyloxyphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136995266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).