sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate

C16H11N2NaO4S — CID 135513128

IUPACsodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1.[Na+]
InChIInChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyAZLXCBPKSXFMET-ZAGWXBKKSA-M
MW350.33 g/mol
LogP0.87
Rot. Bonds3

About sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate

sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate (PubChem CID 135513128) has the molecular formula C16H11N2NaO4S and a molecular weight of 350.33 g/mol. Its IUPAC name is sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
PubChem CID135513128
Molecular FormulaC16H11N2NaO4S
Molecular Weight350.33 g/mol
Exact Mass350.03
IUPAC Namesodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1.[Na+]
InChIInChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyAZLXCBPKSXFMET-ZAGWXBKKSA-M
XLogP0.87
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

FD&C yellow 6
CID 17730
C.I. Acid Orange 7
CID 135442941
1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-(1-hydroxy-2-naphthalenyl)diazenyl)-
CID 19098
Azorubine
CID 19118
1-Naphthalenesulfonic acid, 4-amino-5-hydroxy-
CID 6752
8-Amino-4-hydroxynaphthalene-2-sulphonic acid
CID 68106
1-Naphthalenesulfonic acid, 4-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-
CID 15454
3-Hydroxy-4-(6-hydroxy-m-tolylazo)naphthalene-1-sulphonic acid
CID 2530
Sodium 3-hydroxy-4-((1-hydroxy-2-naphthyl)azo)naphthalene-1-sulphonate
CID 135465071
1-Naphthalenesulfonic acid, 3-hydroxy-4-((2-hydroxy-1-naphthalenyl)azo)-, monosodium salt
CID 135465074
Acid red 88
CID 135465069
6-Hydroxy-5-(4-sulfophenylazo)-2-naphthalenesulfonic acid
CID 17731

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate (CID 135513128) is sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1.[Na+].
What is the InChIKey of sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The InChIKey is AZLXCBPKSXFMET-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;.
What are the key properties of sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate has a molecular weight of 350.33 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate is sourced from PubChem (CID 135513128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).