sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate

C16H11N2NaO4S — CID 102407197

IUPACsodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)cc([O-])cc2c1.[Na+]
InChIInChI=1S/C16H12N2O4S.Na/c19-13-8-11-9-14(23(20,21)22)6-7-15(11)16(10-13)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyOHDWUQIWWVUSCK-ZAGWXBKKSA-M
MW350.33 g/mol
LogP0.58
Rot. Bonds3

About sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate

sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate (PubChem CID 102407197) has the molecular formula C16H11N2NaO4S and a molecular weight of 350.33 g/mol. Its IUPAC name is sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate.

Molecular Properties

Compound Namesodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate
PubChem CID102407197
Molecular FormulaC16H11N2NaO4S
Molecular Weight350.33 g/mol
Exact Mass350.03
IUPAC Namesodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)cc([O-])cc2c1.[Na+]
InChIInChI=1S/C16H12N2O4S.Na/c19-13-8-11-9-14(23(20,21)22)6-7-15(11)16(10-13)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyOHDWUQIWWVUSCK-ZAGWXBKKSA-M
XLogP0.58
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
CID 170850429
CID 170850429
disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
CID 170847012
3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 137218994
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
disodium;3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 162224475

Frequently Asked Questions

What is the IUPAC name of sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate?
The IUPAC name of sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate (CID 102407197) is sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate.
What is the SMILES notation for sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate?
The canonical SMILES for sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate is O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)cc([O-])cc2c1.[Na+].
What is the InChIKey of sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate?
The InChIKey is OHDWUQIWWVUSCK-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H12N2O4S.Na/c19-13-8-11-9-14(23(20,21)22)6-7-15(11)16(10-13)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;.
What are the key properties of sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate?
sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate has a molecular weight of 350.33 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate is sourced from PubChem (CID 102407197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).