sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid

C16H12N2NaO8S2+ — CID 135436511

IUPACsodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1.[Na+]
InChIInChI=1S/C16H12N2O8S2.Na/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;+1/b18-17+;
InChIKeyFXTXDTFGNFVUTK-ZAGWXBKKSA-N
MW447.40 g/mol
LogP0.16
Rot. Bonds4

About sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid

sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid (PubChem CID 135436511) has the molecular formula C16H12N2NaO8S2+ and a molecular weight of 447.40 g/mol. Its IUPAC name is sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
PubChem CID135436511
Molecular FormulaC16H12N2NaO8S2+
Molecular Weight447.40 g/mol
Exact Mass446.99
IUPAC Namesodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1.[Na+]
InChIInChI=1S/C16H12N2O8S2.Na/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;+1/b18-17+;
InChIKeyFXTXDTFGNFVUTK-ZAGWXBKKSA-N
XLogP0.16
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 50.16
H-Bond Donors ≤ 54
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
CID 137221871
CID 137221871
CID 156592425
CID 156592425
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
CID 171384792
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 172771995
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888

Frequently Asked Questions

What is the IUPAC name of sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The IUPAC name of sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid (CID 135436511) is sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1.[Na+].
What is the InChIKey of sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The InChIKey is FXTXDTFGNFVUTK-ZAGWXBKKSA-N. The full InChI is InChI=1S/C16H12N2O8S2.Na/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;+1/b18-17+;.
What are the key properties of sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid has a molecular weight of 447.40 g/mol, XLogP of 0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135436511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).