sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate

C16H10N3NaO7S — CID 170843186

IUPACsodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2O)c1.[Na+]
InChIInChI=1S/C16H11N3O7S.Na/c20-14-7-4-9(19(22)23)8-13(14)18-17-12-6-5-10-11(16(12)21)2-1-3-15(10)27(24,25)26;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1/b18-17+;
InChIKeyLAGJIJRTUQNSQB-ZAGWXBKKSA-M
MW411.33 g/mol
LogP0.19
Rot. Bonds4

About sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate

sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate (PubChem CID 170843186) has the molecular formula C16H10N3NaO7S and a molecular weight of 411.33 g/mol. Its IUPAC name is sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate.

Molecular Properties

Compound Namesodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
PubChem CID170843186
Molecular FormulaC16H10N3NaO7S
Molecular Weight411.33 g/mol
Exact Mass411.01
IUPAC Namesodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2O)c1.[Na+]
InChIInChI=1S/C16H11N3O7S.Na/c20-14-7-4-9(19(22)23)8-13(14)18-17-12-6-5-10-11(16(12)21)2-1-3-15(10)27(24,25)26;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1/b18-17+;
InChIKeyLAGJIJRTUQNSQB-ZAGWXBKKSA-M
XLogP0.19
TPSA165.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 50.19
H-Bond Donors ≤ 52
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

sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride
CID 175238217
3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 135727413
sodium;chromium(3+);1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate;1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
CID 86290247
6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
CID 146699059
4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)
CID 163992828
disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate
CID 2724042

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate?
The IUPAC name of sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate (CID 170843186) is sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate.
What is the SMILES notation for sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate?
The canonical SMILES for sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2O)c1.[Na+].
What is the InChIKey of sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate?
The InChIKey is LAGJIJRTUQNSQB-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H11N3O7S.Na/c20-14-7-4-9(19(22)23)8-13(14)18-17-12-6-5-10-11(16(12)21)2-1-3-15(10)27(24,25)26;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1/b18-17+;.
What are the key properties of sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate?
sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate has a molecular weight of 411.33 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate is sourced from PubChem (CID 170843186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).