[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate

C21H17Br2NO4S — CID 126223317

IUPAC[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17Br2NO4S/c1-2-27-18-10-8-17(9-11-18)24-14-15-12-16(22)13-20(23)21(15)28-29(25,26)19-6-4-3-5-7-19/h3-14H,2H2,1H3/b24-14+
InChIKeyRYFOMMGQLSUAMN-ZVHZXABRSA-N
MW539.25 g/mol
LogP6.13
Rot. Bonds7

About [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate

[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate (PubChem CID 126223317) has the molecular formula C21H17Br2NO4S and a molecular weight of 539.25 g/mol. Its IUPAC name is [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
PubChem CID126223317
Molecular FormulaC21H17Br2NO4S
Molecular Weight539.25 g/mol
Exact Mass536.92
IUPAC Name[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
SMILESCCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17Br2NO4S/c1-2-27-18-10-8-17(9-11-18)24-14-15-12-16(22)13-20(23)21(15)28-29(25,26)19-6-4-3-5-7-19/h3-14H,2H2,1H3/b24-14+
InChIKeyRYFOMMGQLSUAMN-ZVHZXABRSA-N
XLogP6.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.25
LogP ≤ 56.13
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

[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
[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-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
1-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126220487
[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126207081
4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126206268
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
N-(4-chlorophenyl)-1-(3,5-dibromo-2-ethoxyphenyl)methanimine
CID 581457
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The IUPAC name of [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate (CID 126223317) is [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The canonical SMILES for [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate is CCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
The InChIKey is RYFOMMGQLSUAMN-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H17Br2NO4S/c1-2-27-18-10-8-17(9-11-18)24-14-15-12-16(22)13-20(23)21(15)28-29(25,26)19-6-4-3-5-7-19/h3-14H,2H2,1H3/b24-14+.
What are the key properties of [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate?
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate has a molecular weight of 539.25 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126223317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).