2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid

C13H11N3O5S — CID 22706692

IUPAC2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C13H11N3O5S/c14-12-5-4-9(7-11(12)13(17)18)16-15-8-2-1-3-10(6-8)22(19,20)21/h1-7H,14H2,(H,17,18)(H,19,20,21)/b16-15+
InChIKeyJDCOHTLQKTZOCC-FOCLMDBBSA-N
MW321.31 g/mol
LogP2.63
Rot. Bonds4

About 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid

2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid (PubChem CID 22706692) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
PubChem CID22706692
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C13H11N3O5S/c14-12-5-4-9(7-11(12)13(17)18)16-15-8-2-1-3-10(6-8)22(19,20)21/h1-7H,14H2,(H,17,18)(H,19,20,21)/b16-15+
InChIKeyJDCOHTLQKTZOCC-FOCLMDBBSA-N
XLogP2.63
TPSA142.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 170844913
CID 170844913
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
CID 135409868
potassium 2-amino-5-sulfobenzoate
CID 101305590
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
1-[5-[(3-acetyl-4-aminophenyl)diazenyl]-2-aminophenyl]ethanone
CID 134604009
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
CID 101369101
4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
CID 11115006

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid?
The IUPAC name of 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid (CID 22706692) is 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid?
The canonical SMILES for 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid is Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid?
The InChIKey is JDCOHTLQKTZOCC-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H11N3O5S/c14-12-5-4-9(7-11(12)13(17)18)16-15-8-2-1-3-10(6-8)22(19,20)21/h1-7H,14H2,(H,17,18)(H,19,20,21)/b16-15+.
What are the key properties of 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid?
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid has a molecular weight of 321.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid is sourced from PubChem (CID 22706692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).