[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C21H18BrNO3S — CID 126217666

IUPAC[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2ccccc2C)cc1
InChIInChI=1S/C21H18BrNO3S/c1-15-7-10-19(11-8-15)27(24,25)26-21-12-9-18(22)13-17(21)14-23-20-6-4-3-5-16(20)2/h3-14H,1-2H3/b23-14+
InChIKeyNIONUCQSBDLTQU-OEAKJJBVSA-N
MW444.35 g/mol
LogP5.58
Rot. Bonds5

About [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126217666) has the molecular formula C21H18BrNO3S and a molecular weight of 444.35 g/mol. Its IUPAC name is [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126217666
Molecular FormulaC21H18BrNO3S
Molecular Weight444.35 g/mol
Exact Mass443.02
IUPAC Name[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2ccccc2C)cc1
InChIInChI=1S/C21H18BrNO3S/c1-15-7-10-19(11-8-15)27(24,25)26-21-12-9-18(22)13-17(21)14-23-20-6-4-3-5-16(20)2/h3-14H,1-2H3/b23-14+
InChIKeyNIONUCQSBDLTQU-OEAKJJBVSA-N
XLogP5.58
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.58
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

[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219818
1-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126209716
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126218820
[4-[(2,3-dimethylphenyl)iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 126221701
[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126081877
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
[2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate
CID 3415395
[4-[(2,3-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207241
1-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126215948
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126217666) is [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/c2ccccc2C)cc1.
What is the InChIKey of [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NIONUCQSBDLTQU-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18BrNO3S/c1-15-7-10-19(11-8-15)27(24,25)26-21-12-9-18(22)13-17(21)14-23-20-6-4-3-5-16(20)2/h3-14H,1-2H3/b23-14+.
What are the key properties of [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 444.35 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126217666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).