[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

C21H18ClNO3S — CID 126220218

IUPAC[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCc1ccc(/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H18ClNO3S/c1-2-16-6-10-19(11-7-16)23-15-17-4-3-5-20(14-17)26-27(24,25)21-12-8-18(22)9-13-21/h3-15H,2H2,1H3/b23-15+
InChIKeyWSKVWGLEYZRNEI-HZHRSRAPSA-N
MW399.90 g/mol
LogP5.42
Rot. Bonds6

About [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126220218) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126220218
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCc1ccc(/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H18ClNO3S/c1-2-16-6-10-19(11-7-16)23-15-17-4-3-5-20(14-17)26-27(24,25)21-12-8-18(22)9-13-21/h3-15H,2H2,1H3/b23-15+
InChIKeyWSKVWGLEYZRNEI-HZHRSRAPSA-N
XLogP5.42
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.42
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

[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126207081
N-(4-ethylphenyl)-1-(3-methoxyphenyl)methanimine
CID 126208711
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
1-(3-ethoxyphenyl)-N-(4-ethylphenyl)methanimine
CID 126216277
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126217097

Frequently Asked Questions

What is the IUPAC name of [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (CID 126220218) is [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is CCc1ccc(/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is WSKVWGLEYZRNEI-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-2-16-6-10-19(11-7-16)23-15-17-4-3-5-20(14-17)26-27(24,25)21-12-8-18(22)9-13-21/h3-15H,2H2,1H3/b23-15+.
What are the key properties of [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 399.90 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126220218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).