sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate

C18H12ClN4NaO6S — CID 135666621

IUPACsodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2cc(/N=N/c3cc(Cl)ccc3O)c(O)cc2O)cc1.[Na+]
InChIInChI=1S/C18H13ClN4O6S.Na/c19-10-1-6-16(24)13(7-10)22-23-15-8-14(17(25)9-18(15)26)21-20-11-2-4-12(5-3-11)30(27,28)29;/h1-9,24-26H,(H,27,28,29);/q;+1/p-1/b21-20+,23-22+;
InChIKeyFVIRGUJWYBKILL-MEGFSGQBSA-M
MW470.83 g/mol
LogP2.20
Rot. Bonds5

About sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate

sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate (PubChem CID 135666621) has the molecular formula C18H12ClN4NaO6S and a molecular weight of 470.83 g/mol. Its IUPAC name is sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
PubChem CID135666621
Molecular FormulaC18H12ClN4NaO6S
Molecular Weight470.83 g/mol
Exact Mass470.01
IUPAC Namesodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2cc(/N=N/c3cc(Cl)ccc3O)c(O)cc2O)cc1.[Na+]
InChIInChI=1S/C18H13ClN4O6S.Na/c19-10-1-6-16(24)13(7-10)22-23-15-8-14(17(25)9-18(15)26)21-20-11-2-4-12(5-3-11)30(27,28)29;/h1-9,24-26H,(H,27,28,29);/q;+1/p-1/b21-20+,23-22+;
InChIKeyFVIRGUJWYBKILL-MEGFSGQBSA-M
XLogP2.20
TPSA167.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.83
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate (CID 135666621) is sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2cc(/N=N/c3cc(Cl)ccc3O)c(O)cc2O)cc1.[Na+].
What is the InChIKey of sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate?
The InChIKey is FVIRGUJWYBKILL-MEGFSGQBSA-M. The full InChI is InChI=1S/C18H13ClN4O6S.Na/c19-10-1-6-16(24)13(7-10)22-23-15-8-14(17(25)9-18(15)26)21-20-11-2-4-12(5-3-11)30(27,28)29;/h1-9,24-26H,(H,27,28,29);/q;+1/p-1/b21-20+,23-22+;.
What are the key properties of sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate?
sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate has a molecular weight of 470.83 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[5-[(5-chloro-2-hydroxyphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 135666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).