[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C22H18Cl3NO5S — CID 2742135

IUPAC[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl
InChIInChI=1S/C22H18Cl3NO5S/c1-13-4-6-16(7-5-13)32(27,28)31-22-14(8-15(23)9-18(22)25)12-26-19-11-20(29-2)17(24)10-21(19)30-3/h4-12H,1-3H3/b26-12+
InChIKeyCTKTZPWPWINIDP-RPPGKUMJSA-N
MW514.81 g/mol
LogP6.49
Rot. Bonds7

About [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2742135) has the molecular formula C22H18Cl3NO5S and a molecular weight of 514.81 g/mol. Its IUPAC name is [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2742135
Molecular FormulaC22H18Cl3NO5S
Molecular Weight514.81 g/mol
Exact Mass513.00
IUPAC Name[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl
InChIInChI=1S/C22H18Cl3NO5S/c1-13-4-6-16(7-5-13)32(27,28)31-22-14(8-15(23)9-18(22)25)12-26-19-11-20(29-2)17(24)10-21(19)30-3/h4-12H,1-3H3/b26-12+
InChIKeyCTKTZPWPWINIDP-RPPGKUMJSA-N
XLogP6.49
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.81
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742136
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207903
acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 139060299
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054
1-(3,5-dichloro-2-methoxyphenyl)-N-(2-methylphenyl)methanimine
CID 4779316
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126076542
N-(2-chlorophenyl)-1-(3,5-dichloro-2-methoxyphenyl)methanimine
CID 4779300
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 2742135) is [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is COc1cc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl.
What is the InChIKey of [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is CTKTZPWPWINIDP-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H18Cl3NO5S/c1-13-4-6-16(7-5-13)32(27,28)31-22-14(8-15(23)9-18(22)25)12-26-19-11-20(29-2)17(24)10-21(19)30-3/h4-12H,1-3H3/b26-12+.
What are the key properties of [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 514.81 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2742135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).