4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid

C13H10BrNO4S — CID 4779411

IUPAC4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C13H10BrNO4S/c14-10-1-6-13(16)9(7-10)8-15-11-2-4-12(5-3-11)20(17,18)19/h1-8,16H,(H,17,18,19)/b15-8+
InChIKeyZIYWSQXSLBQDPS-OVCLIPMQSA-N
MW356.20 g/mol
LogP3.15
Rot. Bonds3

About 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid

4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid (PubChem CID 4779411) has the molecular formula C13H10BrNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid
PubChem CID4779411
Molecular FormulaC13H10BrNO4S
Molecular Weight356.20 g/mol
Exact Mass354.95
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C13H10BrNO4S/c14-10-1-6-13(16)9(7-10)8-15-11-2-4-12(5-3-11)20(17,18)19/h1-8,16H,(H,17,18,19)/b15-8+
InChIKeyZIYWSQXSLBQDPS-OVCLIPMQSA-N
XLogP3.15
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid (CID 4779411) is 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid is O=S(=O)(O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1.
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid?
The InChIKey is ZIYWSQXSLBQDPS-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H10BrNO4S/c14-10-1-6-13(16)9(7-10)8-15-11-2-4-12(5-3-11)20(17,18)19/h1-8,16H,(H,17,18,19)/b15-8+.
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid?
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid has a molecular weight of 356.20 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid is sourced from PubChem (CID 4779411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).