4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid

C17H13N3O9S2 — CID 136502364

IUPAC4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C(=O)O)cc3)c(O)c12
InChIInChI=1S/C17H13N3O9S2/c18-12-7-11(30(24,25)26)5-9-6-13(31(27,28)29)15(16(21)14(9)12)20-19-10-3-1-8(2-4-10)17(22)23/h1-7,21H,18H2,(H,22,23)(H,24,25,26)(H,27,28,29)/b20-19+
InChIKeyKBWNXQWZVZIVTO-FMQUCBEESA-N
MW467.44 g/mol
LogP2.73
Rot. Bonds5

About 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid

4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid (PubChem CID 136502364) has the molecular formula C17H13N3O9S2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
PubChem CID136502364
Molecular FormulaC17H13N3O9S2
Molecular Weight467.44 g/mol
Exact Mass467.01
IUPAC Name4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C(=O)O)cc3)c(O)c12
InChIInChI=1S/C17H13N3O9S2/c18-12-7-11(30(24,25)26)5-9-6-13(31(27,28)29)15(16(21)14(9)12)20-19-10-3-1-8(2-4-10)17(22)23/h1-7,21H,18H2,(H,22,23)(H,24,25,26)(H,27,28,29)/b20-19+
InChIKeyKBWNXQWZVZIVTO-FMQUCBEESA-N
XLogP2.73
TPSA217.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 170854290
CID 170854290
CID 137221871
CID 137221871
CID 156592425
CID 156592425
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
disodium;8-amino-2-[[4-[4-[(8-amino-1-oxido-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170850178
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
CID 159274749
5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136502386
2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
CID 171384792

Frequently Asked Questions

What is the IUPAC name of 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid?
The IUPAC name of 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid (CID 136502364) is 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C(=O)O)cc3)c(O)c12.
What is the InChIKey of 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid?
The InChIKey is KBWNXQWZVZIVTO-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13N3O9S2/c18-12-7-11(30(24,25)26)5-9-6-13(31(27,28)29)15(16(21)14(9)12)20-19-10-3-1-8(2-4-10)17(22)23/h1-7,21H,18H2,(H,22,23)(H,24,25,26)(H,27,28,29)/b20-19+.
What are the key properties of 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid?
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid has a molecular weight of 467.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 136502364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).