[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

C21H17Cl2NO4S — CID 126222203

IUPAC[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1
InChIInChI=1S/C21H17Cl2NO4S/c1-2-27-18-8-6-17(7-9-18)24-14-15-3-12-21(20(23)13-15)28-29(25,26)19-10-4-16(22)5-11-19/h3-14H,2H2,1H3/b24-14+
InChIKeyCXOSFRYCZQIMJX-ZVHZXABRSA-N
MW450.34 g/mol
LogP5.91
Rot. Bonds7

About [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126222203) has the molecular formula C21H17Cl2NO4S and a molecular weight of 450.34 g/mol. Its IUPAC name is [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126222203
Molecular FormulaC21H17Cl2NO4S
Molecular Weight450.34 g/mol
Exact Mass449.03
IUPAC Name[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1
InChIInChI=1S/C21H17Cl2NO4S/c1-2-27-18-8-6-17(7-9-18)24-14-15-3-12-21(20(23)13-15)28-29(25,26)19-10-4-16(22)5-11-19/h3-14H,2H2,1H3/b24-14+
InChIKeyCXOSFRYCZQIMJX-ZVHZXABRSA-N
XLogP5.91
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.91
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-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126217097
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126207081
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468
N-(3,5-dichlorophenyl)-1-(4-ethoxyphenyl)methanimine
CID 693665
[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126220218
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516704
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126318084
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (CID 126222203) is [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1.
What is the InChIKey of [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is CXOSFRYCZQIMJX-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H17Cl2NO4S/c1-2-27-18-8-6-17(7-9-18)24-14-15-3-12-21(20(23)13-15)28-29(25,26)19-10-4-16(22)5-11-19/h3-14H,2H2,1H3/b24-14+.
What are the key properties of [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 450.34 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126222203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).