[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C23H23NO4S — CID 126214040

IUPAC[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO4S/c1-4-27-23-15-19(16-24-20-10-5-17(2)6-11-20)9-14-22(23)28-29(25,26)21-12-7-18(3)8-13-21/h5-16H,4H2,1-3H3/b24-16+
InChIKeyAUICGPNPTQQRAA-LFVJCYFKSA-N
MW409.51 g/mol
LogP5.22
Rot. Bonds7

About [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126214040) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126214040
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO4S/c1-4-27-23-15-19(16-24-20-10-5-17(2)6-11-20)9-14-22(23)28-29(25,26)21-12-7-18(3)8-13-21/h5-16H,4H2,1-3H3/b24-16+
InChIKeyAUICGPNPTQQRAA-LFVJCYFKSA-N
XLogP5.22
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.22
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-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126217097
[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
CID 126222370
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137070281
[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126078511

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126214040) is [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is AUICGPNPTQQRAA-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-4-27-23-15-19(16-24-20-10-5-17(2)6-11-20)9-14-22(23)28-29(25,26)21-12-7-18(3)8-13-21/h5-16H,4H2,1-3H3/b24-16+.
What are the key properties of [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 409.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126214040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).