sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate

C16H11N2NaO4S — CID 135442941

IUPACsodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Na+]
InChIInChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyCQPFMGBJSMSXLP-ZAGWXBKKSA-M
MW350.33 g/mol
LogP0.87
Rot. Bonds3

About sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate

sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate (PubChem CID 135442941) has the molecular formula C16H11N2NaO4S and a molecular weight of 350.33 g/mol. Its IUPAC name is sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
PubChem CID135442941
Molecular FormulaC16H11N2NaO4S
Molecular Weight350.33 g/mol
Exact Mass350.03
IUPAC Namesodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Na+]
InChIInChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyCQPFMGBJSMSXLP-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

1-(Phenylazo)-2-naphthol
CID 13297
Orange OT
CID 17550
Amaranth
CID 13506
C.I. Acid Orange 10
CID 16015
FD&C yellow 6
CID 17730
1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-(1-hydroxy-2-naphthalenyl)diazenyl)-
CID 19098
E129
CID 33258
Benzenesulfonic acid, 4-[2-(4-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:1)
CID 135513128
Barium lithol red
CID 14199
Azorubine
CID 19118
Acid Red 26
CID 19579
1-Naphthalenesulfonic acid, 3-hydroxy-4-[2-(1-hydroxy-2-naphthalenyl)diazenyl]-7-nitro-
CID 3246023

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate (CID 135442941) is sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Na+].
What is the InChIKey of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The InChIKey is CQPFMGBJSMSXLP-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)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-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
sodium 4-[(2-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-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate is sourced from PubChem (CID 135442941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).