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

C28H24BrNO5S — CID 126217420

IUPAC[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H24BrNO5S/c1-3-33-27-18-21(17-26(29)28(27)35-36(31,32)25-15-9-20(2)10-16-25)19-30-22-11-13-24(14-12-22)34-23-7-5-4-6-8-23/h4-19H,3H2,1-2H3/b30-19+
InChIKeyNBXNPTKMAHZAKD-NDZAJKAJSA-N
MW566.47 g/mol
LogP7.47
Rot. Bonds9

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

[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126217420) has the molecular formula C28H24BrNO5S and a molecular weight of 566.47 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126217420
Molecular FormulaC28H24BrNO5S
Molecular Weight566.47 g/mol
Exact Mass565.06
IUPAC Name[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H24BrNO5S/c1-3-33-27-18-21(17-26(29)28(27)35-36(31,32)25-15-9-20(2)10-16-25)19-30-22-11-13-24(14-12-22)34-23-7-5-4-6-8-23/h4-19H,3H2,1-2H3/b30-19+
InChIKeyNBXNPTKMAHZAKD-NDZAJKAJSA-N
XLogP7.47
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.47
LogP ≤ 57.47
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-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730
1-(3,5-dibromo-4-ethoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126219590
[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219352
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126214053
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
CID 126220047
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214929
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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126217420) is [2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NBXNPTKMAHZAKD-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H24BrNO5S/c1-3-33-27-18-21(17-26(29)28(27)35-36(31,32)25-15-9-20(2)10-16-25)19-30-22-11-13-24(14-12-22)34-23-7-5-4-6-8-23/h4-19H,3H2,1-2H3/b30-19+.
What are the key properties of [2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 566.47 g/mol, XLogP of 7.47, 9 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-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126217420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).