[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate

C20H15BrClNO3S — CID 126221621

IUPAC[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCc1ccc(Cl)cc1/N=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C20H15BrClNO3S/c1-14-7-9-16(22)12-19(14)23-13-15-8-10-20(18(21)11-15)26-27(24,25)17-5-3-2-4-6-17/h2-13H,1H3/b23-13+
InChIKeyYMLANGHHNYKXCG-YDZHTSKRSA-N
MW464.77 g/mol
LogP5.93
Rot. Bonds5

About [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate

[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate (PubChem CID 126221621) has the molecular formula C20H15BrClNO3S and a molecular weight of 464.77 g/mol. Its IUPAC name is [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate
PubChem CID126221621
Molecular FormulaC20H15BrClNO3S
Molecular Weight464.77 g/mol
Exact Mass462.96
IUPAC Name[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCc1ccc(Cl)cc1/N=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C20H15BrClNO3S/c1-14-7-9-16(22)12-19(14)23-13-15-8-10-20(18(21)11-15)26-27(24,25)17-5-3-2-4-6-17/h2-13H,1H3/b23-13+
InChIKeyYMLANGHHNYKXCG-YDZHTSKRSA-N
XLogP5.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.77
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
CID 126222370
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
N-(5-chloro-2-methylphenyl)-1-[4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl]methanimine
CID 3304747
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126217097
3-[(5-chloro-2-methylphenyl)iminomethyl]phenol
CID 126216051
2-[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126215405
N-(5-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methanimine
CID 126220024
[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126220484
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
CID 126220047
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate?
The IUPAC name of [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate (CID 126221621) is [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate is Cc1ccc(Cl)cc1/N=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1.
What is the InChIKey of [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate?
The InChIKey is YMLANGHHNYKXCG-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15BrClNO3S/c1-14-7-9-16(22)12-19(14)23-13-15-8-10-20(18(21)11-15)26-27(24,25)17-5-3-2-4-6-17/h2-13H,1H3/b23-13+.
What are the key properties of [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate?
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate has a molecular weight of 464.77 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126221621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).