2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate

C14H13N2O5S- — CID 136880485

IUPAC2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate
SMILESCCc1c(O)ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c1[O-]
InChIInChI=1S/C14H14N2O5S/c1-2-11-13(17)8-7-12(14(11)18)16-15-9-3-5-10(6-4-9)22(19,20)21/h3-8,17-18H,2H2,1H3,(H,19,20,21)/p-1/b16-15+
InChIKeyLCLAZZORKKXDOR-FOCLMDBBSA-M
MW321.33 g/mol
LogP2.69
Rot. Bonds4

About 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate

2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate (PubChem CID 136880485) has the molecular formula C14H13N2O5S- and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate
PubChem CID136880485
Molecular FormulaC14H13N2O5S-
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate
SMILESCCc1c(O)ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c1[O-]
InChIInChI=1S/C14H14N2O5S/c1-2-11-13(17)8-7-12(14(11)18)16-15-9-3-5-10(6-4-9)22(19,20)21/h3-8,17-18H,2H2,1H3,(H,19,20,21)/p-1/b16-15+
InChIKeyLCLAZZORKKXDOR-FOCLMDBBSA-M
XLogP2.69
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

CID 170845739
CID 170845739
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 136728610
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
CID 170841045
CID 170841045
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
CID 137190326
CID 137190326
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid
CID 136827496
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid
CID 168726206
4-[[2-hydroxy-5-[10,15,20-tris[4-hydroxy-3-[(4-sulfophenyl)diazenyl]phenyl]-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]diazenyl]benzenesulfonic acid
CID 25199406
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate?
The IUPAC name of 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate (CID 136880485) is 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate.
What is the SMILES notation for 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate?
The canonical SMILES for 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate is CCc1c(O)ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c1[O-].
What is the InChIKey of 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate?
The InChIKey is LCLAZZORKKXDOR-FOCLMDBBSA-M. The full InChI is InChI=1S/C14H14N2O5S/c1-2-11-13(17)8-7-12(14(11)18)16-15-9-3-5-10(6-4-9)22(19,20)21/h3-8,17-18H,2H2,1H3,(H,19,20,21)/p-1/b16-15+.
What are the key properties of 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate?
2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate has a molecular weight of 321.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate is sourced from PubChem (CID 136880485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).