2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid

C27H24N4O6S — CID 137194197

IUPAC2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid
SMILESCCOc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C)c4)cc3S(=O)(=O)O)cc2)ccc1O
InChIInChI=1S/C27H24N4O6S/c1-3-37-26-15-21(10-13-25(26)33)30-28-19-6-4-18(5-7-19)23-11-8-22(16-27(23)38(34,35)36)31-29-20-9-12-24(32)17(2)14-20/h4-16,32-33H,3H2,1-2H3,(H,34,35,36)/b30-28+,31-29+
InChIKeyJPJAHFHMOPHFNO-FUEWEDNTSA-N
MW532.58 g/mol
LogP7.55
Rot. Bonds8

About 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid

2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid (PubChem CID 137194197) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid
PubChem CID137194197
Molecular FormulaC27H24N4O6S
Molecular Weight532.58 g/mol
Exact Mass532.14
IUPAC Name2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid
SMILESCCOc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C)c4)cc3S(=O)(=O)O)cc2)ccc1O
InChIInChI=1S/C27H24N4O6S/c1-3-37-26-15-21(10-13-25(26)33)30-28-19-6-4-18(5-7-19)23-11-8-22(16-27(23)38(34,35)36)31-29-20-9-12-24(32)17(2)14-20/h4-16,32-33H,3H2,1-2H3,(H,34,35,36)/b30-28+,31-29+
InChIKeyJPJAHFHMOPHFNO-FUEWEDNTSA-N
XLogP7.55
TPSA153.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 137244001
(4-ethoxy-3-methylphenyl)-(4-phenyldiazenylphenyl)diazene;2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenol
CID 158444452
2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 143586589
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397
4-[(3-ethyl-4-hydroxyphenyl)diazenyl]-2-methylphenol
CID 163811607
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
2-methyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenol;molecular iodine
CID 159049808
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135421948
CID 170841644
CID 170841644
4-[[4-[4-[(4-hydroxy-3-methylphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-methylphenol
CID 136913309
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid (CID 137194197) is 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid is CCOc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C)c4)cc3S(=O)(=O)O)cc2)ccc1O.
What is the InChIKey of 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid?
The InChIKey is JPJAHFHMOPHFNO-FUEWEDNTSA-N. The full InChI is InChI=1S/C27H24N4O6S/c1-3-37-26-15-21(10-13-25(26)33)30-28-19-6-4-18(5-7-19)23-11-8-22(16-27(23)38(34,35)36)31-29-20-9-12-24(32)17(2)14-20/h4-16,32-33H,3H2,1-2H3,(H,34,35,36)/b30-28+,31-29+.
What are the key properties of 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid?
2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 532.58 g/mol, XLogP of 7.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 137194197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).