2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid

C20H22N4O11S — CID 59372677

IUPAC2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid
SMILESCC(=O)OCCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(OCCOC(C)=O)cc1N
InChIInChI=1S/C20H22N4O11S/c1-12(25)32-5-7-34-18-11-17(19(10-15(18)21)35-8-6-33-13(2)26)23-22-16-4-3-14(24(27)28)9-20(16)36(29,30)31/h3-4,9-11H,5-8,21H2,1-2H3,(H,29,30,31)/b23-22+
InChIKeyWNYBTAAEQXXHBL-GHVJWSGMSA-N
MW526.48 g/mol
LogP2.72
Rot. Bonds12

About 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid

2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid (PubChem CID 59372677) has the molecular formula C20H22N4O11S and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid
PubChem CID59372677
Molecular FormulaC20H22N4O11S
Molecular Weight526.48 g/mol
Exact Mass526.10
IUPAC Name2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid
SMILESCC(=O)OCCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(OCCOC(C)=O)cc1N
InChIInChI=1S/C20H22N4O11S/c1-12(25)32-5-7-34-18-11-17(19(10-15(18)21)35-8-6-33-13(2)26)23-22-16-4-3-14(24(27)28)9-20(16)36(29,30)31/h3-4,9-11H,5-8,21H2,1-2H3,(H,29,30,31)/b23-22+
InChIKeyWNYBTAAEQXXHBL-GHVJWSGMSA-N
XLogP2.72
TPSA219.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid (CID 59372677) is 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid is CC(=O)OCCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(OCCOC(C)=O)cc1N.
What is the InChIKey of 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid?
The InChIKey is WNYBTAAEQXXHBL-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H22N4O11S/c1-12(25)32-5-7-34-18-11-17(19(10-15(18)21)35-8-6-33-13(2)26)23-22-16-4-3-14(24(27)28)9-20(16)36(29,30)31/h3-4,9-11H,5-8,21H2,1-2H3,(H,29,30,31)/b23-22+.
What are the key properties of 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid?
2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid has a molecular weight of 526.48 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 59372677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).