[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

C24H24ClNO4S — CID 126214035

IUPAC[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H24ClNO4S/c1-5-29-23-14-19(15-26-22-8-6-7-17(3)18(22)4)13-21(25)24(23)30-31(27,28)20-11-9-16(2)10-12-20/h6-15H,5H2,1-4H3/b26-15+
InChIKeyAPHALEXRCCRXAV-CVKSISIWSA-N
MW457.98 g/mol
LogP6.18
Rot. Bonds7

About [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126214035) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126214035
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Name[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H24ClNO4S/c1-5-29-23-14-19(15-26-22-8-6-7-17(3)18(22)4)13-21(25)24(23)30-31(27,28)20-11-9-16(2)10-12-20/h6-15H,5H2,1-4H3/b26-15+
InChIKeyAPHALEXRCCRXAV-CVKSISIWSA-N
XLogP6.18
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.18
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-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-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 126215958
[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 126221701
[4-[(2,3-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207241
dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126071501
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
1-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126221758
1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217392

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (CID 126214035) is [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is APHALEXRCCRXAV-CVKSISIWSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-5-29-23-14-19(15-26-22-8-6-7-17(3)18(22)4)13-21(25)24(23)30-31(27,28)20-11-9-16(2)10-12-20/h6-15H,5H2,1-4H3/b26-15+.
What are the key properties of [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 457.98 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126214035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).