2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid

C23H16N4O9S2 — CID 136640607

IUPAC2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C23H16N4O9S2/c28-22-17-4-2-1-3-16(17)21(38(34,35)36)12-20(22)27-26-19-10-7-14(11-18(19)23(29)30)25-24-13-5-8-15(9-6-13)37(31,32)33/h1-12,28H,(H,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+
InChIKeyKAYVVNBEMDAHDB-JQRDNDPDSA-N
MW556.53 g/mol
LogP5.57
Rot. Bonds7

About 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid

2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid (PubChem CID 136640607) has the molecular formula C23H16N4O9S2 and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
PubChem CID136640607
Molecular FormulaC23H16N4O9S2
Molecular Weight556.53 g/mol
Exact Mass556.04
IUPAC Name2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C23H16N4O9S2/c28-22-17-4-2-1-3-16(17)21(38(34,35)36)12-20(22)27-26-19-10-7-14(11-18(19)23(29)30)25-24-13-5-8-15(9-6-13)37(31,32)33/h1-12,28H,(H,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+
InChIKeyKAYVVNBEMDAHDB-JQRDNDPDSA-N
XLogP5.57
TPSA215.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640593
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid
CID 136613898
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 165360336
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid
CID 136912199
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid?
The IUPAC name of 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid (CID 136640607) is 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid?
The canonical SMILES for 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid is O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.
What is the InChIKey of 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid?
The InChIKey is KAYVVNBEMDAHDB-JQRDNDPDSA-N. The full InChI is InChI=1S/C23H16N4O9S2/c28-22-17-4-2-1-3-16(17)21(38(34,35)36)12-20(22)27-26-19-10-7-14(11-18(19)23(29)30)25-24-13-5-8-15(9-6-13)37(31,32)33/h1-12,28H,(H,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+.
What are the key properties of 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid?
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid has a molecular weight of 556.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid is sourced from PubChem (CID 136640607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).