[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C27H22INO5S — CID 126219352

IUPAC[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H22INO5S/c1-19-8-14-24(15-9-19)35(30,31)34-27-25(28)16-20(17-26(27)32-2)18-29-21-10-12-23(13-11-21)33-22-6-4-3-5-7-22/h3-18H,1-2H3/b29-18+
InChIKeyOSHOLIUFDGCRFK-RDRPBHBLSA-N
MW599.45 g/mol
LogP6.92
Rot. Bonds8

About [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126219352) has the molecular formula C27H22INO5S and a molecular weight of 599.45 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126219352
Molecular FormulaC27H22INO5S
Molecular Weight599.45 g/mol
Exact Mass599.03
IUPAC Name[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H22INO5S/c1-19-8-14-24(15-9-19)35(30,31)34-27-25(28)16-20(17-26(27)32-2)18-29-21-10-12-23(13-11-21)33-22-6-4-3-5-7-22/h3-18H,1-2H3/b29-18+
InChIKeyOSHOLIUFDGCRFK-RDRPBHBLSA-N
XLogP6.92
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.45
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126224557
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
N-(4-phenoxyphenyl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 4505600
2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenol
CID 137149845
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126206396
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126085491
[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 126215958
1-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126209227

Frequently Asked Questions

What is the IUPAC name of [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126219352) is [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OSHOLIUFDGCRFK-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H22INO5S/c1-19-8-14-24(15-9-19)35(30,31)34-27-25(28)16-20(17-26(27)32-2)18-29-21-10-12-23(13-11-21)33-22-6-4-3-5-7-22/h3-18H,1-2H3/b29-18+.
What are the key properties of [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 599.45 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126219352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).