2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid

C25H26ClNO5S — CID 90711762

IUPAC2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid
SMILESCCON=Cc1ccc(CCOc2cc(CC)cc(-c3cccc(S(=O)(=O)O)c3Cl)c2)cc1
InChIInChI=1S/C25H26ClNO5S/c1-3-18-14-21(23-6-5-7-24(25(23)26)33(28,29)30)16-22(15-18)31-13-12-19-8-10-20(11-9-19)17-27-32-4-2/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,28,29,30)
InChIKeyJICSAYFAOCDJKW-UHFFFAOYSA-N
MW488.01 g/mol
LogP5.81
Rot. Bonds10

About 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid

2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid (PubChem CID 90711762) has the molecular formula C25H26ClNO5S and a molecular weight of 488.01 g/mol. Its IUPAC name is 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid
PubChem CID90711762
Molecular FormulaC25H26ClNO5S
Molecular Weight488.01 g/mol
Exact Mass487.12
IUPAC Name2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid
SMILESCCON=Cc1ccc(CCOc2cc(CC)cc(-c3cccc(S(=O)(=O)O)c3Cl)c2)cc1
InChIInChI=1S/C25H26ClNO5S/c1-3-18-14-21(23-6-5-7-24(25(23)26)33(28,29)30)16-22(15-18)31-13-12-19-8-10-20(11-9-19)17-27-32-4-2/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,28,29,30)
InChIKeyJICSAYFAOCDJKW-UHFFFAOYSA-N
XLogP5.81
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}

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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
(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride
CID 87902986
[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate
CID 91269506
N-[5-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-2-methylphenyl]benzenesulfonamide
CID 54145614
3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid
CID 91485481
N-[(3-chlorophenyl)methyl]-2-[(Z)-(4-ethylphenyl)methylideneamino]oxyacetamide
CID 7699104
N-ethoxy-1-[4-(2-methylphenyl)phenyl]methanimine
CID 72558105
1-[4-(3,5-difluorophenyl)-3-fluorophenyl]-N-ethoxymethanimine
CID 142418631
2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 87480824
(E)-N-ethoxy-1-(4-nitrosophenyl)methanimine
CID 126675164
(E)-N-ethoxy-1-naphthalen-2-ylmethanimine
CID 89064505

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid?
The IUPAC name of 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid (CID 90711762) is 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid.
What is the SMILES notation for 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid?
The canonical SMILES for 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid is CCON=Cc1ccc(CCOc2cc(CC)cc(-c3cccc(S(=O)(=O)O)c3Cl)c2)cc1.
What is the InChIKey of 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid?
The InChIKey is JICSAYFAOCDJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5S/c1-3-18-14-21(23-6-5-7-24(25(23)26)33(28,29)30)16-22(15-18)31-13-12-19-8-10-20(11-9-19)17-27-32-4-2/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,28,29,30).
What are the key properties of 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid?
2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid has a molecular weight of 488.01 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid is sourced from PubChem (CID 90711762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).