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

C19H12Br2ClNO3S — CID 126218700

IUPAC[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H12Br2ClNO3S/c20-14-10-13(12-23-16-4-2-1-3-5-16)19(18(21)11-14)26-27(24,25)17-8-6-15(22)7-9-17/h1-12H/b23-12+
InChIKeyMSQXZBOKNYCFHZ-FSJBWODESA-N
MW529.64 g/mol
LogP6.38
Rot. Bonds5

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

[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 126218700) has the molecular formula C19H12Br2ClNO3S and a molecular weight of 529.64 g/mol. Its IUPAC name is [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
PubChem CID126218700
Molecular FormulaC19H12Br2ClNO3S
Molecular Weight529.64 g/mol
Exact Mass526.86
IUPAC Name[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H12Br2ClNO3S/c20-14-10-13(12-23-16-4-2-1-3-5-16)19(18(21)11-14)26-27(24,25)17-8-6-15(22)7-9-17/h1-12H/b23-12+
InChIKeyMSQXZBOKNYCFHZ-FSJBWODESA-N
XLogP6.38
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126216804
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223317
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
N-(4-chlorophenyl)-1-(3,5-dibromo-2-ethoxyphenyl)methanimine
CID 581457
[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219487
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[2-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219717
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
1-[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126215516

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate (CID 126218700) is [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate is O=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is MSQXZBOKNYCFHZ-FSJBWODESA-N. The full InChI is InChI=1S/C19H12Br2ClNO3S/c20-14-10-13(12-23-16-4-2-1-3-5-16)19(18(21)11-14)26-27(24,25)17-8-6-15(22)7-9-17/h1-12H/b23-12+.
What are the key properties of [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate?
[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 529.64 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126218700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).