[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

C22H19BrClNO4S — CID 126224818

IUPAC[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19BrClNO4S/c1-3-28-21-13-16(14-25-20-7-5-4-6-15(20)2)12-19(23)22(21)29-30(26,27)18-10-8-17(24)9-11-18/h4-14H,3H2,1-2H3/b25-14+
InChIKeyWHTGNQLNEMDHGA-AFUMVMLFSA-N
MW508.82 g/mol
LogP6.33
Rot. Bonds7

About [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126224818) has the molecular formula C22H19BrClNO4S and a molecular weight of 508.82 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126224818
Molecular FormulaC22H19BrClNO4S
Molecular Weight508.82 g/mol
Exact Mass506.99
IUPAC Name[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19BrClNO4S/c1-3-28-21-13-16(14-25-20-7-5-4-6-15(20)2)12-19(23)22(21)29-30(26,27)18-10-8-17(24)9-11-18/h4-14H,3H2,1-2H3/b25-14+
InChIKeyWHTGNQLNEMDHGA-AFUMVMLFSA-N
XLogP6.33
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 56.33
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-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
[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
[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-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
1-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126220285
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 126215958
[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126072572
[2-bromo-6-ethoxy-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126317494

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (CID 126224818) is [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is WHTGNQLNEMDHGA-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H19BrClNO4S/c1-3-28-21-13-16(14-25-20-7-5-4-6-15(20)2)12-19(23)22(21)29-30(26,27)18-10-8-17(24)9-11-18/h4-14H,3H2,1-2H3/b25-14+.
What are the key properties of [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 508.82 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126224818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).