5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C30H28N4O8S2 — CID 17881

IUPAC5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCOc1ccc(/N=N/c2ccc(C=Cc3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C30H28N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b6-5?,33-31+,34-32+
InChIKeyAVERNFJXXRIVQN-PBPPIDOSSA-N
MW636.71 g/mol
LogP7.98
Rot. Bonds12

About 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 17881) has the molecular formula C30H28N4O8S2 and a molecular weight of 636.71 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID17881
Molecular FormulaC30H28N4O8S2
Molecular Weight636.71 g/mol
Exact Mass636.13
IUPAC Name5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCOc1ccc(/N=N/c2ccc(C=Cc3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C30H28N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b6-5?,33-31+,34-32+
InChIKeyAVERNFJXXRIVQN-PBPPIDOSSA-N
XLogP7.98
TPSA176.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 57.98
H-Bond Donors ≤ 52
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,4'-Bis((4-ethoxyphenyl)azo)stilbene-2,2'-disulphonic acid
CID 5473469
Chrysophenine
CID 6364585
C.I. 24890
CID 135442944
Direct yellow 4 free acid
CID 135418505
Sodium 4,4'-bis(p-hydroxyphenylazo)-2,2'-vinylenedibenzenesulphonate
CID 18277
Benzenesulfonic acid, 3-(2-(4-(2-(4-ethoxyphenyl)diazenyl)-1-naphthalenyl)diazenyl)-, sodium salt (1:1)
CID 23688093
C.I. Direct Yellow 4
CID 18278
Sodium 6,6'-(ethene-1,2-diyl)bis(3-((4-ethoxyphenyl)diazenyl)benzenesulfonate)
CID 17880
C.I. Direct Yellow 12
CID 54603156
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[(4-hydroxyphenyl)azo]-, dipotassium salt
CID 166472
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-(2-(4-(3-hydroxypropoxy)phenyl)diazenyl)-, sodium salt (1:2)
CID 74934511
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[2-(4-hydroxyphenyl)diazenyl]-, lithium sodium salt (1:2:2)
CID 135570580

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 17881) is 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CCOc1ccc(/N=N/c2ccc(C=Cc3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is AVERNFJXXRIVQN-PBPPIDOSSA-N. The full InChI is InChI=1S/C30H28N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b6-5?,33-31+,34-32+.
What are the key properties of 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 636.71 g/mol, XLogP of 7.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 17881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).