[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate

C23H23NO4S — CID 126222370

IUPAC[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/c2cc(C)ccc2C)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23NO4S/c1-4-27-23-15-19(16-24-21-14-17(2)10-11-18(21)3)12-13-22(23)28-29(25,26)20-8-6-5-7-9-20/h5-16H,4H2,1-3H3/b24-16+
InChIKeyFWDSJHXURYMUHV-LFVJCYFKSA-N
MW409.51 g/mol
LogP5.22
Rot. Bonds7

About [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate

[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate (PubChem CID 126222370) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
PubChem CID126222370
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/c2cc(C)ccc2C)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23NO4S/c1-4-27-23-15-19(16-24-21-14-17(2)10-11-18(21)3)12-13-22(23)28-29(25,26)20-8-6-5-7-9-20/h5-16H,4H2,1-3H3/b24-16+
InChIKeyFWDSJHXURYMUHV-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-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
[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-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126221621
[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126220484
[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 126221701
1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126216101
[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 126215958
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
CID 126220047

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate (CID 126222370) is [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate is CCOc1cc(/C=N/c2cc(C)ccc2C)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate?
The InChIKey is FWDSJHXURYMUHV-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-4-27-23-15-19(16-24-21-14-17(2)10-11-18(21)3)12-13-22(23)28-29(25,26)20-8-6-5-7-9-20/h5-16H,4H2,1-3H3/b24-16+.
What are the key properties of [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate?
[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate 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 [4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126222370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).