[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate

C22H20INO4S — CID 126214089

IUPAC[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20INO4S/c1-15-9-10-16(2)20(11-15)24-14-17-12-19(23)22(21(13-17)27-3)28-29(25,26)18-7-5-4-6-8-18/h4-14H,1-3H3/b24-14+
InChIKeyBVQPFZNABCGWSW-ZVHZXABRSA-N
MW521.38 g/mol
LogP5.43
Rot. Bonds6

About [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate

[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate (PubChem CID 126214089) has the molecular formula C22H20INO4S and a molecular weight of 521.38 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
PubChem CID126214089
Molecular FormulaC22H20INO4S
Molecular Weight521.38 g/mol
Exact Mass521.02
IUPAC Name[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20INO4S/c1-15-9-10-16(2)20(11-15)24-14-17-12-19(23)22(21(13-17)27-3)28-29(25,26)18-7-5-4-6-8-18/h4-14H,1-3H3/b24-14+
InChIKeyBVQPFZNABCGWSW-ZVHZXABRSA-N
XLogP5.43
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.38
LogP ≤ 55.43
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-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126224557
[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219352
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 126215958
[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
CID 126222370
1-[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126225931
N-(2,5-dimethylphenyl)-1-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methanimine
CID 126223793
[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126220484
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
2-[4-[(2,4-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126219265
N-(2,4-dimethylphenyl)-1-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanimine
CID 126219375
N-(2,4-dimethylphenyl)-1-(3-ethoxy-5-iodo-4-methoxyphenyl)methanimine
CID 126218403

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate (CID 126214089) is [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate is COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The InChIKey is BVQPFZNABCGWSW-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20INO4S/c1-15-9-10-16(2)20(11-15)24-14-17-12-19(23)22(21(13-17)27-3)28-29(25,26)18-7-5-4-6-8-18/h4-14H,1-3H3/b24-14+.
What are the key properties of [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate has a molecular weight of 521.38 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126214089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).