[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate

C21H17BrN2O6S — CID 126074730

IUPAC[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17BrN2O6S/c1-2-29-20-13-15(14-23-16-8-10-17(11-9-16)24(25)26)12-19(22)21(20)30-31(27,28)18-6-4-3-5-7-18/h3-14H,2H2,1H3/b23-14+
InChIKeyQZBKSINQKXCQKO-OEAKJJBVSA-N
MW505.35 g/mol
LogP5.27
Rot. Bonds8

About [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate

[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate (PubChem CID 126074730) has the molecular formula C21H17BrN2O6S and a molecular weight of 505.35 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
PubChem CID126074730
Molecular FormulaC21H17BrN2O6S
Molecular Weight505.35 g/mol
Exact Mass504.00
IUPAC Name[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17BrN2O6S/c1-2-29-20-13-15(14-23-16-8-10-17(11-9-16)24(25)26)12-19(22)21(20)30-31(27,28)18-6-4-3-5-7-18/h3-14H,2H2,1H3/b23-14+
InChIKeyQZBKSINQKXCQKO-OEAKJJBVSA-N
XLogP5.27
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
CID 126220047
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126072907
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223317
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3645506
1-(3-bromo-4,5-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 50884560

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate (CID 126074730) is [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate is CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate?
The InChIKey is QZBKSINQKXCQKO-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H17BrN2O6S/c1-2-29-20-13-15(14-23-16-8-10-17(11-9-16)24(25)26)12-19(22)21(20)30-31(27,28)18-6-4-3-5-7-18/h3-14H,2H2,1H3/b23-14+.
What are the key properties of [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate?
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate has a molecular weight of 505.35 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126074730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).