sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate

C24H19N4NaO4S — CID 23688093

IUPACsodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate
SMILESCCOc1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)c3ccccc23)cc1.[Na+]
InChIInChI=1S/C24H20N4O4S.Na/c1-2-32-19-12-10-17(11-13-19)25-27-23-14-15-24(22-9-4-3-8-21(22)23)28-26-18-6-5-7-20(16-18)33(29,30)31;/h3-16H,2H2,1H3,(H,29,30,31);/q;+1/p-1/b27-25+,28-26+;
InChIKeyFTYDFSDLKHVWLD-GKSBCSGRSA-M
MW482.50 g/mol
LogP3.98
Rot. Bonds7

About sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate

sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate (PubChem CID 23688093) has the molecular formula C24H19N4NaO4S and a molecular weight of 482.50 g/mol. Its IUPAC name is sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate
PubChem CID23688093
Molecular FormulaC24H19N4NaO4S
Molecular Weight482.50 g/mol
Exact Mass482.10
IUPAC Namesodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate
SMILESCCOc1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)c3ccccc23)cc1.[Na+]
InChIInChI=1S/C24H20N4O4S.Na/c1-2-32-19-12-10-17(11-13-19)25-27-23-14-15-24(22-9-4-3-8-21(22)23)28-26-18-6-5-7-20(16-18)33(29,30)31;/h3-16H,2H2,1H3,(H,29,30,31);/q;+1/p-1/b27-25+,28-26+;
InChIKeyFTYDFSDLKHVWLD-GKSBCSGRSA-M
XLogP3.98
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate (CID 23688093) is sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate is CCOc1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)c3ccccc23)cc1.[Na+].
What is the InChIKey of sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate?
The InChIKey is FTYDFSDLKHVWLD-GKSBCSGRSA-M. The full InChI is InChI=1S/C24H20N4O4S.Na/c1-2-32-19-12-10-17(11-13-19)25-27-23-14-15-24(22-9-4-3-8-21(22)23)28-26-18-6-5-7-20(16-18)33(29,30)31;/h3-16H,2H2,1H3,(H,29,30,31);/q;+1/p-1/b27-25+,28-26+;.
What are the key properties of sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate?
sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate has a molecular weight of 482.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23688093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).