disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate

C16H10N2Na2O8S2 — CID 170839401

IUPACdisodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C16H12N2O8S2.2Na/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b18-17+;;
InChIKeyGXEAXHYQKZAJGB-QIKYXUGXSA-L
MW468.38 g/mol
LogP-3.81
Rot. Bonds4

About disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate

disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate (PubChem CID 170839401) has the molecular formula C16H10N2Na2O8S2 and a molecular weight of 468.38 g/mol. Its IUPAC name is disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
PubChem CID170839401
Molecular FormulaC16H10N2Na2O8S2
Molecular Weight468.38 g/mol
Exact Mass467.97
IUPAC Namedisodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C16H12N2O8S2.2Na/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b18-17+;;
InChIKeyGXEAXHYQKZAJGB-QIKYXUGXSA-L
XLogP-3.81
TPSA179.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 5-3.81
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 136714812
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
CID 137221871
CID 137221871
CID 156592425
CID 156592425
sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 101234625
disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102047005
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;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 102060012
trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate
CID 102058862

Frequently Asked Questions

What is the IUPAC name of disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate (CID 170839401) is disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate is O=S(=O)([O-])c1cc(O)c2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].
What is the InChIKey of disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate?
The InChIKey is GXEAXHYQKZAJGB-QIKYXUGXSA-L. The full InChI is InChI=1S/C16H12N2O8S2.2Na/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b18-17+;;.
What are the key properties of disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate?
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate has a molecular weight of 468.38 g/mol, XLogP of -3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 170839401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).