[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate

C23H22BrNO4S — CID 126220047

IUPAC[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22BrNO4S/c1-4-28-22-14-18(15-25-21-12-8-9-16(2)17(21)3)13-20(24)23(22)29-30(26,27)19-10-6-5-7-11-19/h5-15H,4H2,1-3H3/b25-15+
InChIKeyUATDUUOAYFSXRC-MFKUBSTISA-N
MW488.40 g/mol
LogP5.98
Rot. Bonds7

About [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate

[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate (PubChem CID 126220047) has the molecular formula C23H22BrNO4S and a molecular weight of 488.40 g/mol. Its IUPAC name is [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
PubChem CID126220047
Molecular FormulaC23H22BrNO4S
Molecular Weight488.40 g/mol
Exact Mass487.05
IUPAC Name[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22BrNO4S/c1-4-28-22-14-18(15-25-21-12-8-9-16(2)17(21)3)13-20(24)23(22)29-30(26,27)19-10-6-5-7-11-19/h5-15H,4H2,1-3H3/b25-15+
InChIKeyUATDUUOAYFSXRC-MFKUBSTISA-N
XLogP5.98
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
1-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)methanimine
CID 126214078
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
1-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126221758
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126223119
1-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126225118
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126218820
(NZ)-N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518761

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate?
The IUPAC name of [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate (CID 126220047) is [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate?
The canonical SMILES for [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate is CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate?
The InChIKey is UATDUUOAYFSXRC-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22BrNO4S/c1-4-28-22-14-18(15-25-21-12-8-9-16(2)17(21)3)13-20(24)23(22)29-30(26,27)19-10-6-5-7-11-19/h5-15H,4H2,1-3H3/b25-15+.
What are the key properties of [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate?
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate has a molecular weight of 488.40 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126220047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).