3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid

C15H12N2O6S — CID 136670891

IUPAC3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid
SMILESC=Cc1ccc(/N=N/c2cc(S(=O)(=O)O)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C15H12N2O6S/c1-2-9-3-5-10(6-4-9)16-17-13-8-11(24(21,22)23)7-12(14(13)18)15(19)20/h2-8,18H,1H2,(H,19,20)(H,21,22,23)/b17-16+
InChIKeySXCPFCUACMQBRS-WUKNDPDISA-N
MW348.34 g/mol
LogP3.40
Rot. Bonds5

About 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid

3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid (PubChem CID 136670891) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid
PubChem CID136670891
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Name3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid
SMILESC=Cc1ccc(/N=N/c2cc(S(=O)(=O)O)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C15H12N2O6S/c1-2-9-3-5-10(6-4-9)16-17-13-8-11(24(21,22)23)7-12(14(13)18)15(19)20/h2-8,18H,1H2,(H,19,20)(H,21,22,23)/b17-16+
InChIKeySXCPFCUACMQBRS-WUKNDPDISA-N
XLogP3.40
TPSA136.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid
CID 175871554
3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid
CID 136708887
4-ethenylphthalic acid;sulfuric acid
CID 175295961
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
CID 170845739
CID 170845739
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
3-[(4-ethenylphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 59042085
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
5-[[4-(ethenylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 4076883
2-[(4-ethenylsulfonylphenyl)diazenyl]-4-fluorophenol
CID 136954019

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid?
The IUPAC name of 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid (CID 136670891) is 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid.
What is the SMILES notation for 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid?
The canonical SMILES for 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid is C=Cc1ccc(/N=N/c2cc(S(=O)(=O)O)cc(C(=O)O)c2O)cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid?
The InChIKey is SXCPFCUACMQBRS-WUKNDPDISA-N. The full InChI is InChI=1S/C15H12N2O6S/c1-2-9-3-5-10(6-4-9)16-17-13-8-11(24(21,22)23)7-12(14(13)18)15(19)20/h2-8,18H,1H2,(H,19,20)(H,21,22,23)/b17-16+.
What are the key properties of 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid?
3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid has a molecular weight of 348.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid is sourced from PubChem (CID 136670891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).