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

C20H15Cl2NO4S — CID 126225468

IUPAC[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H15Cl2NO4S/c1-26-18-7-5-17(6-8-18)23-13-14-12-16(22)4-11-20(14)27-28(24,25)19-9-2-15(21)3-10-19/h2-13H,1H3/b23-13+
InChIKeyOZKQEKUBUOJPDN-YDZHTSKRSA-N
MW436.32 g/mol
LogP5.52
Rot. Bonds6

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

[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126225468) has the molecular formula C20H15Cl2NO4S and a molecular weight of 436.32 g/mol. Its IUPAC name is [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126225468
Molecular FormulaC20H15Cl2NO4S
Molecular Weight436.32 g/mol
Exact Mass435.01
IUPAC Name[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H15Cl2NO4S/c1-26-18-7-5-17(6-8-18)23-13-14-12-16(22)4-11-20(14)27-28(24,25)19-9-2-15(21)3-10-19/h2-13H,1H3/b23-13+
InChIKeyOZKQEKUBUOJPDN-YDZHTSKRSA-N
XLogP5.52
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.52
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

[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207903
[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219818
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
1-(5-chloro-2-ethoxyphenyl)-N-[4-(4-methoxyphenoxy)phenyl]methanimine
CID 126099886
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126081877
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
1-(5-chloro-2-methoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
CID 833856
2-[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126214472

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (CID 126225468) is [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is COc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is OZKQEKUBUOJPDN-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S/c1-26-18-7-5-17(6-8-18)23-13-14-12-16(22)4-11-20(14)27-28(24,25)19-9-2-15(21)3-10-19/h2-13H,1H3/b23-13+.
What are the key properties of [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 436.32 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126225468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).