4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid

C18H16N2O4S — CID 136794691

IUPAC4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
SMILESCCc1ccc2c(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)ccc2c1
InChIInChI=1S/C18H16N2O4S/c1-2-12-3-9-16-13(11-12)4-10-17(21)18(16)20-19-14-5-7-15(8-6-14)25(22,23)24/h3-11,21H,2H2,1H3,(H,22,23,24)/b20-19+
InChIKeyZSALBUKDAKWSOR-FMQUCBEESA-N
MW356.40 g/mol
LogP4.77
Rot. Bonds4

About 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid

4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid (PubChem CID 136794691) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
PubChem CID136794691
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
SMILESCCc1ccc2c(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)ccc2c1
InChIInChI=1S/C18H16N2O4S/c1-2-12-3-9-16-13(11-12)4-10-17(21)18(16)20-19-14-5-7-15(8-6-14)25(22,23)24/h3-11,21H,2H2,1H3,(H,22,23,24)/b20-19+
InChIKeyZSALBUKDAKWSOR-FMQUCBEESA-N
XLogP4.77
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
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

CID 170843851
CID 170843851
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
CID 137221884
CID 137221884
CID 170850429
CID 170850429
CID 137221760
CID 137221760
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
CID 170839374
CID 170839374
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid (CID 136794691) is 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid is CCc1ccc2c(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)ccc2c1.
What is the InChIKey of 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid?
The InChIKey is ZSALBUKDAKWSOR-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-2-12-3-9-16-13(11-12)4-10-17(21)18(16)20-19-14-5-7-15(8-6-14)25(22,23)24/h3-11,21H,2H2,1H3,(H,22,23,24)/b20-19+.
What are the key properties of 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid?
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid has a molecular weight of 356.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136794691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).