[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate

C20H15Br2NO4S — CID 126223634

IUPAC[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15Br2NO4S/c1-26-17-9-7-16(8-10-17)23-13-14-11-15(21)12-19(22)20(14)27-28(24,25)18-5-3-2-4-6-18/h2-13H,1H3/b23-13+
InChIKeyUUVHQTDARRHJTF-YDZHTSKRSA-N
MW525.22 g/mol
LogP5.74
Rot. Bonds6

About [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate

[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate (PubChem CID 126223634) has the molecular formula C20H15Br2NO4S and a molecular weight of 525.22 g/mol. Its IUPAC name is [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
PubChem CID126223634
Molecular FormulaC20H15Br2NO4S
Molecular Weight525.22 g/mol
Exact Mass522.91
IUPAC Name[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15Br2NO4S/c1-26-17-9-7-16(8-10-17)23-13-14-11-15(21)12-19(22)20(14)27-28(24,25)18-5-3-2-4-6-18/h2-13H,1H3/b23-13+
InChIKeyUUVHQTDARRHJTF-YDZHTSKRSA-N
XLogP5.74
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.22
LogP ≤ 55.74
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

[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126216804
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223317
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219818
1-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208407
1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone
CID 5186013
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468
2,4-dibromo-6-[[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenol
CID 4655751
N-(3-chloro-4-methylphenyl)-1-(3,5-dibromo-2-methoxyphenyl)methanimine
CID 126207516

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The IUPAC name of [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate (CID 126223634) is [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The canonical SMILES for [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate is COc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The InChIKey is UUVHQTDARRHJTF-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15Br2NO4S/c1-26-17-9-7-16(8-10-17)23-13-14-11-15(21)12-19(22)20(14)27-28(24,25)18-5-3-2-4-6-18/h2-13H,1H3/b23-13+.
What are the key properties of [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate has a molecular weight of 525.22 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126223634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).