[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C23H23NO4S — CID 126221701

IUPAC[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/c2cccc(C)c2C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO4S/c1-16-8-11-20(12-9-16)29(25,26)28-22-13-10-19(14-23(22)27-4)15-24-21-7-5-6-17(2)18(21)3/h5-15H,1-4H3/b24-15+
InChIKeyAAMIQBSTAJXZOU-BUVRLJJBSA-N
MW409.51 g/mol
LogP5.14
Rot. Bonds6

About [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126221701) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126221701
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/c2cccc(C)c2C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO4S/c1-16-8-11-20(12-9-16)29(25,26)28-22-13-10-19(14-23(22)27-4)15-24-21-7-5-6-17(2)18(21)3/h5-15H,1-4H3/b24-15+
InChIKeyAAMIQBSTAJXZOU-BUVRLJJBSA-N
XLogP5.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.14
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

[4-[(2,3-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207241
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035
N-(2,3-dimethylphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126218926
[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126218820
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
CID 126222370
N-(2,3-dimethylphenyl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 126207011
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217666
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 126221701) is [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=N/c2cccc(C)c2C)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is AAMIQBSTAJXZOU-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-16-8-11-20(12-9-16)29(25,26)28-22-13-10-19(14-23(22)27-4)15-24-21-7-5-6-17(2)18(21)3/h5-15H,1-4H3/b24-15+.
What are the key properties of [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 409.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126221701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).