[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate

C21H19NO4S — CID 126207081

IUPAC[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCCOc1ccc(/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C21H19NO4S/c1-2-25-19-13-11-18(12-14-19)22-16-17-7-6-8-20(15-17)26-27(23,24)21-9-4-3-5-10-21/h3-16H,2H2,1H3/b22-16+
InChIKeyJTBURAXHADEREU-CJLVFECKSA-N
MW381.45 g/mol
LogP4.60
Rot. Bonds7

About [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate

[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate (PubChem CID 126207081) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
PubChem CID126207081
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCCOc1ccc(/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C21H19NO4S/c1-2-25-19-13-11-18(12-14-19)22-16-17-7-6-8-20(15-17)26-27(23,24)21-9-4-3-5-10-21/h3-16H,2H2,1H3/b22-16+
InChIKeyJTBURAXHADEREU-CJLVFECKSA-N
XLogP4.60
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.60
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'}

Analyze [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126205554
[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126220218
1-(3-ethoxyphenyl)-N-(4-methoxyphenyl)methanimine
CID 126205496
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223317
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
1-(3-ethoxyphenyl)-N-(4-ethylphenyl)methanimine
CID 126216277
1-(4-ethoxyphenyl)-N-phenylmethanimine
CID 555222
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
1-(3-ethoxyphenyl)-N-(3-phenoxyphenyl)methanimine
CID 10881658
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
[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

Frequently Asked Questions

What is the IUPAC name of [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate (CID 126207081) is [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate is CCOc1ccc(/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The InChIKey is JTBURAXHADEREU-CJLVFECKSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-2-25-19-13-11-18(12-14-19)22-16-17-7-6-8-20(15-17)26-27(23,24)21-9-4-3-5-10-21/h3-16H,2H2,1H3/b22-16+.
What are the key properties of [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate has a molecular weight of 381.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126207081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).