sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate

C16H10N3NaO7S — CID 136784995

IUPACsodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C16H11N3O7S.Na/c20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1/b18-17+;
InChIKeyRKSPVXPJJQJMPL-ZAGWXBKKSA-M
MW411.33 g/mol
LogP0.48
Rot. Bonds4

About sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate

sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate (PubChem CID 136784995) has the molecular formula C16H10N3NaO7S and a molecular weight of 411.33 g/mol. Its IUPAC name is sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
PubChem CID136784995
Molecular FormulaC16H10N3NaO7S
Molecular Weight411.33 g/mol
Exact Mass411.01
IUPAC Namesodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C16H11N3O7S.Na/c20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1/b18-17+;
InChIKeyRKSPVXPJJQJMPL-ZAGWXBKKSA-M
XLogP0.48
TPSA165.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392
barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855926
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonate
CID 3034835
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]acetamide
CID 156599340
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate?
The IUPAC name of sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate (CID 136784995) is sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate?
The canonical SMILES for sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate is O=[N+]([O-])c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate?
The InChIKey is RKSPVXPJJQJMPL-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H11N3O7S.Na/c20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)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-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate?
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate has a molecular weight of 411.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate is sourced from PubChem (CID 136784995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).