3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid

C13H11N3O6S — CID 137181497

IUPAC3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid
SMILESNc1ccc(S(=O)(=O)O)cc1/N=N/c1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H11N3O6S/c14-9-3-2-8(23(20,21)22)6-10(9)15-16-11-5-7(13(18)19)1-4-12(11)17/h1-6,17H,14H2,(H,18,19)(H,20,21,22)/b16-15+
InChIKeyVBCNLCSELAEQFS-FOCLMDBBSA-N
MW337.31 g/mol
LogP2.33
Rot. Bonds4

About 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid

3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid (PubChem CID 137181497) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid
PubChem CID137181497
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC Name3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid
SMILESNc1ccc(S(=O)(=O)O)cc1/N=N/c1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H11N3O6S/c14-9-3-2-8(23(20,21)22)6-10(9)15-16-11-5-7(13(18)19)1-4-12(11)17/h1-6,17H,14H2,(H,18,19)(H,20,21,22)/b16-15+
InChIKeyVBCNLCSELAEQFS-FOCLMDBBSA-N
XLogP2.33
TPSA162.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 170843215
CID 170843215
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
CID 11115006
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
chromium;bis(3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonic acid);hydron
CID 163360142
4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 136865561
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
3-amino-4-hydroxybenzoic acid
CID 161134080
4-hydroxy-3-isocyanatobenzenesulfonic acid
CID 169355860
4-aminobenzenesulfonic acid;2-aminoterephthalic acid
CID 175797822
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 136728610
4-hydroxy-3-isocyanatobenzoic acid
CID 169352068

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid (CID 137181497) is 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid is Nc1ccc(S(=O)(=O)O)cc1/N=N/c1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid?
The InChIKey is VBCNLCSELAEQFS-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H11N3O6S/c14-9-3-2-8(23(20,21)22)6-10(9)15-16-11-5-7(13(18)19)1-4-12(11)17/h1-6,17H,14H2,(H,18,19)(H,20,21,22)/b16-15+.
What are the key properties of 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid?
3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid has a molecular weight of 337.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 137181497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).