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

C21H18BrNO4S — CID 126219818

IUPAC[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18BrNO4S/c1-15-3-10-20(11-4-15)28(24,25)27-21-12-5-17(22)13-16(21)14-23-18-6-8-19(26-2)9-7-18/h3-14H,1-2H3/b23-14+
InChIKeyPYQKXLOLHIULOB-OEAKJJBVSA-N
MW460.35 g/mol
LogP5.28
Rot. Bonds6

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

[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126219818) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126219818
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC Name[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18BrNO4S/c1-15-3-10-20(11-4-15)28(24,25)27-21-12-5-17(22)13-16(21)14-23-18-6-8-19(26-2)9-7-18/h3-14H,1-2H3/b23-14+
InChIKeyPYQKXLOLHIULOB-OEAKJJBVSA-N
XLogP5.28
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.28
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-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468
[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217666
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate
CID 3415395
[4-bromo-2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126325803
[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126081877
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[6-bromo-1-(6-bromo-3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 138979184

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126219818) is [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is COc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is PYQKXLOLHIULOB-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c1-15-3-10-20(11-4-15)28(24,25)27-21-12-5-17(22)13-16(21)14-23-18-6-8-19(26-2)9-7-18/h3-14H,1-2H3/b23-14+.
What are the key properties of [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 460.35 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126219818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).