[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate

C20H16INO4S — CID 126224557

IUPAC[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate
SMILESCOc1cc(/C=N/c2ccccc2)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16INO4S/c1-25-19-13-15(14-22-16-8-4-2-5-9-16)12-18(21)20(19)26-27(23,24)17-10-6-3-7-11-17/h2-14H,1H3/b22-14+
InChIKeyUOMFFNJXDDMGML-HYARGMPZSA-N
MW493.32 g/mol
LogP4.82
Rot. Bonds6

About [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate

[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate (PubChem CID 126224557) has the molecular formula C20H16INO4S and a molecular weight of 493.32 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate
PubChem CID126224557
Molecular FormulaC20H16INO4S
Molecular Weight493.32 g/mol
Exact Mass492.98
IUPAC Name[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate
SMILESCOc1cc(/C=N/c2ccccc2)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16INO4S/c1-25-19-13-15(14-22-16-8-4-2-5-9-16)12-18(21)20(19)26-27(23,24)17-10-6-3-7-11-17/h2-14H,1H3/b22-14+
InChIKeyUOMFFNJXDDMGML-HYARGMPZSA-N
XLogP4.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219352
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089
[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219487
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126081258
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
N-(4-ethylphenyl)-1-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126216170
[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126085491
N-(4-phenoxyphenyl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 4505600
1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
CID 126221189
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenol
CID 137149845

Frequently Asked Questions

What is the IUPAC name of [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate?
The IUPAC name of [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate (CID 126224557) is [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate?
The canonical SMILES for [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate is COc1cc(/C=N/c2ccccc2)cc(I)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate?
The InChIKey is UOMFFNJXDDMGML-HYARGMPZSA-N. The full InChI is InChI=1S/C20H16INO4S/c1-25-19-13-15(14-22-16-8-4-2-5-9-16)12-18(21)20(19)26-27(23,24)17-10-6-3-7-11-17/h2-14H,1H3/b22-14+.
What are the key properties of [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate?
[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate has a molecular weight of 493.32 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 126224557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).