3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate

C20H12N3O7S- — CID 135573948

IUPAC3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c2c1
InChIInChI=1S/C20H13N3O7S/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)/p-1/b22-21+
InChIKeySXYCCJAPZKHOLS-QURGRASLSA-M
MW438.40 g/mol
LogP4.63
Rot. Bonds4

About 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate

3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate (PubChem CID 135573948) has the molecular formula C20H12N3O7S- and a molecular weight of 438.40 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate.

Molecular Properties

Compound Name3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
PubChem CID135573948
Molecular FormulaC20H12N3O7S-
Molecular Weight438.40 g/mol
Exact Mass438.04
IUPAC Name3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c2c1
InChIInChI=1S/C20H13N3O7S/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)/p-1/b22-21+
InChIKeySXYCCJAPZKHOLS-QURGRASLSA-M
XLogP4.63
TPSA165.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.63
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

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
sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135544125
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
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate
CID 170853738
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
CID 170854303
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
cobalt(3+);1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-olate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170841740
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde
CID 139556597
chromium(3+);hydron;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydroxide
CID 165360776
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate?
The IUPAC name of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate (CID 135573948) is 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate.
What is the SMILES notation for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate?
The canonical SMILES for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate is O=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c2c1.
What is the InChIKey of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate?
The InChIKey is SXYCCJAPZKHOLS-QURGRASLSA-M. The full InChI is InChI=1S/C20H13N3O7S/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)/p-1/b22-21+.
What are the key properties of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate?
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate has a molecular weight of 438.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate is sourced from PubChem (CID 135573948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).