4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate

C13H9N2O6S- — CID 3746741

IUPAC4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
SMILESO=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1O
InChIInChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)/p-1/b15-14+
InChIKeyMXCDRFGKHNFKIP-CCEZHUSRSA-M
MW321.29 g/mol
LogP2.41
Rot. Bonds4

About 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate

4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate (PubChem CID 3746741) has the molecular formula C13H9N2O6S- and a molecular weight of 321.29 g/mol. Its IUPAC name is 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Name4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
PubChem CID3746741
Molecular FormulaC13H9N2O6S-
Molecular Weight321.29 g/mol
Exact Mass321.02
IUPAC Name4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
SMILESO=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1O
InChIInChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)/p-1/b15-14+
InChIKeyMXCDRFGKHNFKIP-CCEZHUSRSA-M
XLogP2.41
TPSA139.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-(ethenylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 4076883
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135423090
CID 137177090
CID 137177090
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
CID 170854418
CID 170854418
3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
CID 139086437
CID 170844913
CID 170844913
sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 137193892

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate?
The IUPAC name of 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate (CID 3746741) is 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate?
The canonical SMILES for 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate is O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1O.
What is the InChIKey of 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate?
The InChIKey is MXCDRFGKHNFKIP-CCEZHUSRSA-M. The full InChI is InChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)/p-1/b15-14+.
What are the key properties of 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate?
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate has a molecular weight of 321.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 3746741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).