[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

C20H14Br2ClNO4S — CID 126217491

IUPAC[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1
InChIInChI=1S/C20H14Br2ClNO4S/c1-27-16-6-4-15(5-7-16)24-12-13-10-18(21)20(19(22)11-13)28-29(25,26)17-8-2-14(23)3-9-17/h2-12H,1H3/b24-12+
InChIKeyIMDXYJWAVVZNFL-WYMPLXKRSA-N
MW559.66 g/mol
LogP6.39
Rot. Bonds6

About [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126217491) has the molecular formula C20H14Br2ClNO4S and a molecular weight of 559.66 g/mol. Its IUPAC name is [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126217491
Molecular FormulaC20H14Br2ClNO4S
Molecular Weight559.66 g/mol
Exact Mass556.87
IUPAC Name[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1
InChIInChI=1S/C20H14Br2ClNO4S/c1-27-16-6-4-15(5-7-16)24-12-13-10-18(21)20(19(22)11-13)28-29(25,26)17-8-2-14(23)3-9-17/h2-12H,1H3/b24-12+
InChIKeyIMDXYJWAVVZNFL-WYMPLXKRSA-N
XLogP6.39
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 56.39
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 [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-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

[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468
[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126072572
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207903
3-bromo-2-methoxy-5-[(4-methoxyphenyl)iminomethyl]phenol
CID 71417095
[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (CID 126217491) is [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is COc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1.
What is the InChIKey of [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is IMDXYJWAVVZNFL-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H14Br2ClNO4S/c1-27-16-6-4-15(5-7-16)24-12-13-10-18(21)20(19(22)11-13)28-29(25,26)17-8-2-14(23)3-9-17/h2-12H,1H3/b24-12+.
What are the key properties of [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 559.66 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126217491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).