[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate

C24H24ClNO6S — CID 91269506

IUPAC[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate
SMILESCCON=Cc1cccc(CCOc2cc(OC)cc(OS(=O)(=O)c3ccccc3Cl)c2)c1
InChIInChI=1S/C24H24ClNO6S/c1-3-31-26-17-19-8-6-7-18(13-19)11-12-30-21-14-20(29-2)15-22(16-21)32-33(27,28)24-10-5-4-9-23(24)25/h4-10,13-17H,3,11-12H2,1-2H3
InChIKeyBOQRUGGDUGJMIF-UHFFFAOYSA-N
MW489.98 g/mol
LogP5.11
Rot. Bonds11

About [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate

[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate (PubChem CID 91269506) has the molecular formula C24H24ClNO6S and a molecular weight of 489.98 g/mol. Its IUPAC name is [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate
PubChem CID91269506
Molecular FormulaC24H24ClNO6S
Molecular Weight489.98 g/mol
Exact Mass489.10
IUPAC Name[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate
SMILESCCON=Cc1cccc(CCOc2cc(OC)cc(OS(=O)(=O)c3ccccc3Cl)c2)c1
InChIInChI=1S/C24H24ClNO6S/c1-3-31-26-17-19-8-6-7-18(13-19)11-12-30-21-14-20(29-2)15-22(16-21)32-33(27,28)24-10-5-4-9-23(24)25/h4-10,13-17H,3,11-12H2,1-2H3
InChIKeyBOQRUGGDUGJMIF-UHFFFAOYSA-N
XLogP5.11
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate 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

[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride
CID 173188714
carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium
CID 54045914
2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid
CID 90711762
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
2-chloro-N-[3-[(E)-ethoxyiminomethyl]phenyl]benzamide
CID 46654984
[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 86584804
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289
(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride
CID 87902986
N-[5-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-2-methylphenyl]benzenesulfonamide
CID 54145614
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate?
The IUPAC name of [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate (CID 91269506) is [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate.
What is the SMILES notation for [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate?
The canonical SMILES for [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate is CCON=Cc1cccc(CCOc2cc(OC)cc(OS(=O)(=O)c3ccccc3Cl)c2)c1.
What is the InChIKey of [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate?
The InChIKey is BOQRUGGDUGJMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO6S/c1-3-31-26-17-19-8-6-7-18(13-19)11-12-30-21-14-20(29-2)15-22(16-21)32-33(27,28)24-10-5-4-9-23(24)25/h4-10,13-17H,3,11-12H2,1-2H3.
What are the key properties of [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate?
[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate has a molecular weight of 489.98 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate is sourced from PubChem (CID 91269506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).