[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate

C22H18BrCl2NO4S — CID 126214007

IUPAC[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18BrCl2NO4S/c1-3-29-21-11-15(13-26-20-12-17(25)5-4-14(20)2)10-19(23)22(21)30-31(27,28)18-8-6-16(24)7-9-18/h4-13H,3H2,1-2H3/b26-13+
InChIKeyABULANNFYDETAP-LGJNPRDNSA-N
MW543.27 g/mol
LogP6.98
Rot. Bonds7

About [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate

[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126214007) has the molecular formula C22H18BrCl2NO4S and a molecular weight of 543.27 g/mol. Its IUPAC name is [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126214007
Molecular FormulaC22H18BrCl2NO4S
Molecular Weight543.27 g/mol
Exact Mass540.95
IUPAC Name[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18BrCl2NO4S/c1-3-29-21-11-15(13-26-20-12-17(25)5-4-14(20)2)10-19(23)22(21)30-31(27,28)18-8-6-16(24)7-9-18/h4-13H,3H2,1-2H3/b26-13+
InChIKeyABULANNFYDETAP-LGJNPRDNSA-N
XLogP6.98
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.27
LogP ≤ 56.98
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
[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126223119
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
CID 126220047
4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126218954
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126221621
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
1-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(5-chloro-2-methylphenyl)methanimine
CID 126221367
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730
[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126217097
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 126214007) is [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is ABULANNFYDETAP-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H18BrCl2NO4S/c1-3-29-21-11-15(13-26-20-12-17(25)5-4-14(20)2)10-19(23)22(21)30-31(27,28)18-8-6-16(24)7-9-18/h4-13H,3H2,1-2H3/b26-13+.
What are the key properties of [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 543.27 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126214007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).