sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate

C22H15N4NaO4S — CID 135482636

IUPACsodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(O)cc3)c(/N=N/c3ccccc3)ccc2c1.[Na+]
InChIInChI=1S/C22H16N4O4S.Na/c27-18-9-7-17(8-10-18)24-26-22-20-12-11-19(31(28,29)30)14-15(20)6-13-21(22)25-23-16-4-2-1-3-5-16;/h1-14,27H,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;
InChIKeyKURFYNRPAUZIDW-MVAKMUFYSA-M
MW454.44 g/mol
LogP3.28
Rot. Bonds5

About sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate

sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate (PubChem CID 135482636) has the molecular formula C22H15N4NaO4S and a molecular weight of 454.44 g/mol. Its IUPAC name is sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
PubChem CID135482636
Molecular FormulaC22H15N4NaO4S
Molecular Weight454.44 g/mol
Exact Mass454.07
IUPAC Namesodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(O)cc3)c(/N=N/c3ccccc3)ccc2c1.[Na+]
InChIInChI=1S/C22H16N4O4S.Na/c27-18-9-7-17(8-10-18)24-26-22-20-12-11-19(31(28,29)30)14-15(20)6-13-21(22)25-23-16-4-2-1-3-5-16;/h1-14,27H,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;
InChIKeyKURFYNRPAUZIDW-MVAKMUFYSA-M
XLogP3.28
TPSA126.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
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

3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
CID 170850429
CID 170850429
disodium;3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 162224475
sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 135488966
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate
CID 135724853

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate?
The IUPAC name of sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate (CID 135482636) is sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(O)cc3)c(/N=N/c3ccccc3)ccc2c1.[Na+].
What is the InChIKey of sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate?
The InChIKey is KURFYNRPAUZIDW-MVAKMUFYSA-M. The full InChI is InChI=1S/C22H16N4O4S.Na/c27-18-9-7-17(8-10-18)24-26-22-20-12-11-19(31(28,29)30)14-15(20)6-13-21(22)25-23-16-4-2-1-3-5-16;/h1-14,27H,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;.
What are the key properties of sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate?
sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate has a molecular weight of 454.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate is sourced from PubChem (CID 135482636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).