sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate

C19H15N2NaO7S — CID 136917540

IUPACsodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
SMILESCCOC(=O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc([O-])c3c2O)cc1.[Na+]
InChIInChI=1S/C19H16N2O7S.Na/c1-2-28-19(24)11-6-8-12(9-7-11)20-21-14-10-16(29(25,26)27)13-4-3-5-15(22)17(13)18(14)23;/h3-10,22-23H,2H2,1H3,(H,25,26,27);/q;+1/p-1/b21-20+;
InChIKeyDZWQOPKUDDCMCG-ANVLNOONSA-M
MW438.39 g/mol
LogP0.46
Rot. Bonds5

About sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate

sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate (PubChem CID 136917540) has the molecular formula C19H15N2NaO7S and a molecular weight of 438.39 g/mol. Its IUPAC name is sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate.

Molecular Properties

Compound Namesodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
PubChem CID136917540
Molecular FormulaC19H15N2NaO7S
Molecular Weight438.39 g/mol
Exact Mass438.05
IUPAC Namesodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
SMILESCCOC(=O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc([O-])c3c2O)cc1.[Na+]
InChIInChI=1S/C19H16N2O7S.Na/c1-2-28-19(24)11-6-8-12(9-7-11)20-21-14-10-16(29(25,26)27)13-4-3-5-15(22)17(13)18(14)23;/h3-10,22-23H,2H2,1H3,(H,25,26,27);/q;+1/p-1/b21-20+;
InChIKeyDZWQOPKUDDCMCG-ANVLNOONSA-M
XLogP0.46
TPSA148.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
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

sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate
CID 136917536
3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 136814817
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
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
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
ethyl 4-(thiophen-2-yldiazenyl)benzoate
CID 102298943
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472

Frequently Asked Questions

What is the IUPAC name of sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate?
The IUPAC name of sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate (CID 136917540) is sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate.
What is the SMILES notation for sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate?
The canonical SMILES for sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate is CCOC(=O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc([O-])c3c2O)cc1.[Na+].
What is the InChIKey of sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate?
The InChIKey is DZWQOPKUDDCMCG-ANVLNOONSA-M. The full InChI is InChI=1S/C19H16N2O7S.Na/c1-2-28-19(24)11-6-8-12(9-7-11)20-21-14-10-16(29(25,26)27)13-4-3-5-15(22)17(13)18(14)23;/h3-10,22-23H,2H2,1H3,(H,25,26,27);/q;+1/p-1/b21-20+;.
What are the key properties of sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate?
sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate has a molecular weight of 438.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate is sourced from PubChem (CID 136917540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).