[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate

C23H22ClNO4S — CID 126217097

IUPAC[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO4S/c1-4-28-23-14-18(15-25-20-9-5-16(2)17(3)13-20)6-12-22(23)29-30(26,27)21-10-7-19(24)8-11-21/h5-15H,4H2,1-3H3/b25-15+
InChIKeyHJXVMZFLROOTMG-MFKUBSTISA-N
MW443.95 g/mol
LogP5.87
Rot. Bonds7

About [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate

[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126217097) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126217097
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO4S/c1-4-28-23-14-18(15-25-20-9-5-16(2)17(3)13-20)6-12-22(23)29-30(26,27)21-10-7-19(24)8-11-21/h5-15H,4H2,1-3H3/b25-15+
InChIKeyHJXVMZFLROOTMG-MFKUBSTISA-N
XLogP5.87
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 55.87
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-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
CID 126222370
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126223119
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137070281
N-(3-chloro-4-methylphenyl)-2-[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126209044

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 126217097) is [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is HJXVMZFLROOTMG-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-4-28-23-14-18(15-25-20-9-5-16(2)17(3)13-20)6-12-22(23)29-30(26,27)21-10-7-19(24)8-11-21/h5-15H,4H2,1-3H3/b25-15+.
What are the key properties of [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 443.95 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126217097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).