sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate

C16H11N2NaO6S — CID 136917536

IUPACsodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate
SMILESO=S(=O)(O)c1cc(/N=N/c2ccc([O-])cc2)c(O)c2c(O)cccc12.[Na+]
InChIInChI=1S/C16H12N2O6S.Na/c19-10-6-4-9(5-7-10)17-18-12-8-14(25(22,23)24)11-2-1-3-13(20)15(11)16(12)21;/h1-8,19-21H,(H,22,23,24);/q;+1/p-1/b18-17+;
InChIKeyAIAJLSGASRGBIL-ZAGWXBKKSA-M
MW382.33 g/mol
LogP-0.01
Rot. Bonds3

About sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate

sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate (PubChem CID 136917536) has the molecular formula C16H11N2NaO6S and a molecular weight of 382.33 g/mol. Its IUPAC name is sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate.

Molecular Properties

Compound Namesodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate
PubChem CID136917536
Molecular FormulaC16H11N2NaO6S
Molecular Weight382.33 g/mol
Exact Mass382.02
IUPAC Namesodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate
SMILESO=S(=O)(O)c1cc(/N=N/c2ccc([O-])cc2)c(O)c2c(O)cccc12.[Na+]
InChIInChI=1S/C16H12N2O6S.Na/c19-10-6-4-9(5-7-10)17-18-12-8-14(25(22,23)24)11-2-1-3-13(20)15(11)16(12)21;/h1-8,19-21H,(H,22,23,24);/q;+1/p-1/b18-17+;
InChIKeyAIAJLSGASRGBIL-ZAGWXBKKSA-M
XLogP-0.01
TPSA142.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 136814817
sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
CID 136917540
3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 3045278
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid
CID 136912199
4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 2750502
disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 139595340
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
CID 159749157
CID 159749157

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate?
The IUPAC name of sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate (CID 136917536) is sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate.
What is the SMILES notation for sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate?
The canonical SMILES for sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate is O=S(=O)(O)c1cc(/N=N/c2ccc([O-])cc2)c(O)c2c(O)cccc12.[Na+].
What is the InChIKey of sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate?
The InChIKey is AIAJLSGASRGBIL-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H12N2O6S.Na/c19-10-6-4-9(5-7-10)17-18-12-8-14(25(22,23)24)11-2-1-3-13(20)15(11)16(12)21;/h1-8,19-21H,(H,22,23,24);/q;+1/p-1/b18-17+;.
What are the key properties of sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate?
sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate has a molecular weight of 382.33 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate is sourced from PubChem (CID 136917536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).