5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid

C28H26N4O10S2 — CID 137244001

IUPAC5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
SMILESCCOc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(OCC)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1O
InChIInChI=1S/C28H26N4O10S2/c1-3-41-25-13-17(7-11-23(25)33)29-31-19-5-9-21(27(15-19)43(35,36)37)22-10-6-20(16-28(22)44(38,39)40)32-30-18-8-12-24(34)26(14-18)42-4-2/h5-16,33-34H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b31-29+,32-30+
InChIKeyWFDLNTSHDITSBS-JWTBXLROSA-N
MW642.67 g/mol
LogP6.89
Rot. Bonds11

About 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid

5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid (PubChem CID 137244001) has the molecular formula C28H26N4O10S2 and a molecular weight of 642.67 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
PubChem CID137244001
Molecular FormulaC28H26N4O10S2
Molecular Weight642.67 g/mol
Exact Mass642.11
IUPAC Name5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
SMILESCCOc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(OCC)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1O
InChIInChI=1S/C28H26N4O10S2/c1-3-41-25-13-17(7-11-23(25)33)29-31-19-5-9-21(27(15-19)43(35,36)37)22-10-6-20(16-28(22)44(38,39)40)32-30-18-8-12-24(34)26(14-18)42-4-2/h5-16,33-34H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b31-29+,32-30+
InChIKeyWFDLNTSHDITSBS-JWTBXLROSA-N
XLogP6.89
TPSA217.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]-5-[(4-hydroxy-3-methylphenyl)diazenyl]benzenesulfonic acid
CID 137194197
2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
CID 136736042
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
CID 170845776
CID 170845776
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
4-amino-2-ethoxyphenol
CID 12856010
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N,N-diethylbenzenesulfonamide
CID 135822912
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
5-ethoxy-2-[(4-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019151
(4-ethoxy-3-methylphenyl)-(4-phenyldiazenylphenyl)diazene;2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenol
CID 158444452
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid?
The IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid (CID 137244001) is 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid is CCOc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(OCC)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid?
The InChIKey is WFDLNTSHDITSBS-JWTBXLROSA-N. The full InChI is InChI=1S/C28H26N4O10S2/c1-3-41-25-13-17(7-11-23(25)33)29-31-19-5-9-21(27(15-19)43(35,36)37)22-10-6-20(16-28(22)44(38,39)40)32-30-18-8-12-24(34)26(14-18)42-4-2/h5-16,33-34H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b31-29+,32-30+.
What are the key properties of 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid?
5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid has a molecular weight of 642.67 g/mol, XLogP of 6.89, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid is sourced from PubChem (CID 137244001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).