[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

C22H19Cl2NO4S — CID 126219325

IUPAC[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19Cl2NO4S/c1-14-4-8-18(9-5-14)30(26,27)29-22-20(24)10-16(11-21(22)28-3)13-25-17-7-6-15(2)19(23)12-17/h4-13H,1-3H3/b25-13+
InChIKeySMGZJLBSMDMZJV-DHRITJCHSA-N
MW464.37 g/mol
LogP6.14
Rot. Bonds6

About [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126219325) has the molecular formula C22H19Cl2NO4S and a molecular weight of 464.37 g/mol. Its IUPAC name is [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126219325
Molecular FormulaC22H19Cl2NO4S
Molecular Weight464.37 g/mol
Exact Mass463.04
IUPAC Name[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19Cl2NO4S/c1-14-4-8-18(9-5-14)30(26,27)29-22-20(24)10-16(11-21(22)28-3)13-25-17-7-6-15(2)19(23)12-17/h4-13H,1-3H3/b25-13+
InChIKeySMGZJLBSMDMZJV-DHRITJCHSA-N
XLogP6.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 56.14
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-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
N-(3-chloro-4-methylphenyl)-1-(3,5-dichloro-4-methoxyphenyl)methanimine
CID 126216572
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219352
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
4-[(3-chloro-4-methylphenyl)iminomethyl]-2-iodo-6-methoxyphenol
CID 137149832
[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742135
[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126223119

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 126219325) is [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is SMGZJLBSMDMZJV-DHRITJCHSA-N. The full InChI is InChI=1S/C22H19Cl2NO4S/c1-14-4-8-18(9-5-14)30(26,27)29-22-20(24)10-16(11-21(22)28-3)13-25-17-7-6-15(2)19(23)12-17/h4-13H,1-3H3/b25-13+.
What are the key properties of [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 464.37 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126219325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).