[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C23H22BrNO5S — CID 126205142

IUPAC[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22BrNO5S/c1-4-29-22-14-17(15-25-18-7-9-19(28-3)10-8-18)13-21(24)23(22)30-31(26,27)20-11-5-16(2)6-12-20/h5-15H,4H2,1-3H3/b25-15+
InChIKeyAFSMQQJTVOTBPJ-MFKUBSTISA-N
MW504.40 g/mol
LogP5.68
Rot. Bonds8

About [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126205142) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126205142
Molecular FormulaC23H22BrNO5S
Molecular Weight504.40 g/mol
Exact Mass503.04
IUPAC Name[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22BrNO5S/c1-4-29-22-14-17(15-25-18-7-9-19(28-3)10-8-18)13-21(24)23(22)30-31(26,27)20-11-5-16(2)6-12-20/h5-15H,4H2,1-3H3/b25-15+
InChIKeyAFSMQQJTVOTBPJ-MFKUBSTISA-N
XLogP5.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methylphenyl)methanimine
CID 50885371
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
1-(3-bromo-4,5-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 50884560
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
CID 126220047
[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219818

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126205142) is [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is AFSMQQJTVOTBPJ-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-4-29-22-14-17(15-25-18-7-9-19(28-3)10-8-18)13-21(24)23(22)30-31(26,27)20-11-5-16(2)6-12-20/h5-15H,4H2,1-3H3/b25-15+.
What are the key properties of [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 504.40 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126205142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).