[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C22H21NO3S — CID 126220484

IUPAC[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C22H21NO3S/c1-16-5-12-21(13-6-16)27(24,25)26-20-10-8-19(9-11-20)15-23-22-14-17(2)4-7-18(22)3/h4-15H,1-3H3/b23-15+
InChIKeySBUZQHFEYDYRTK-HZHRSRAPSA-N
MW379.48 g/mol
LogP5.13
Rot. Bonds5

About [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126220484) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126220484
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C22H21NO3S/c1-16-5-12-21(13-6-16)27(24,25)26-20-10-8-19(9-11-20)15-23-22-14-17(2)4-7-18(22)3/h4-15H,1-3H3/b23-15+
InChIKeySBUZQHFEYDYRTK-HZHRSRAPSA-N
XLogP5.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
N-(2,5-dimethylphenyl)-1-[4-[(2,5-dimethylphenyl)iminomethyl]phenyl]methanimine
CID 134109201
[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
CID 3329944
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
CID 126222370
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 126221701
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126220484) is [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3cc(C)ccc3C)cc2)cc1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is SBUZQHFEYDYRTK-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-16-5-12-21(13-6-16)27(24,25)26-20-10-8-19(9-11-20)15-23-22-14-17(2)4-7-18(22)3/h4-15H,1-3H3/b23-15+.
What are the key properties of [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 379.48 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126220484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).