3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid

C16H10ClN3O7S — CID 135727413

IUPAC3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1cc(Cl)cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c1O
InChIInChI=1S/C16H10ClN3O7S/c17-8-5-11(16(22)13(6-8)20(23)24)18-19-12-7-14(28(25,26)27)9-3-1-2-4-10(9)15(12)21/h1-7,21-22H,(H,25,26,27)/b19-18+
InChIKeyOQWPXRUFGBVRDD-VHEBQXMUSA-N
MW423.79 g/mol
LogP4.47
Rot. Bonds4

About 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid

3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid (PubChem CID 135727413) has the molecular formula C16H10ClN3O7S and a molecular weight of 423.79 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
PubChem CID135727413
Molecular FormulaC16H10ClN3O7S
Molecular Weight423.79 g/mol
Exact Mass422.99
IUPAC Name3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1cc(Cl)cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c1O
InChIInChI=1S/C16H10ClN3O7S/c17-8-5-11(16(22)13(6-8)20(23)24)18-19-12-7-14(28(25,26)27)9-3-1-2-4-10(9)15(12)21/h1-7,21-22H,(H,25,26,27)/b19-18+
InChIKeyOQWPXRUFGBVRDD-VHEBQXMUSA-N
XLogP4.47
TPSA162.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.79
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135748491
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 22137
2-[(2-nitrophenyl)diazenyl]naphthalene-1,4-diol
CID 135503618
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
CID 170843186
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855701
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid
CID 135794649

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid (CID 135727413) is 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid is O=[N+]([O-])c1cc(Cl)cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is OQWPXRUFGBVRDD-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H10ClN3O7S/c17-8-5-11(16(22)13(6-8)20(23)24)18-19-12-7-14(28(25,26)27)9-3-1-2-4-10(9)15(12)21/h1-7,21-22H,(H,25,26,27)/b19-18+.
What are the key properties of 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?
3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 423.79 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 135727413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).