2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole

C18H16INO3S — CID 141137039

IUPAC2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole
SMILESCOc1ccccc1-c1cc(I)n(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H16INO3S/c1-13-7-9-15(10-8-13)24(21,22)20-12-14(11-18(20)19)16-5-3-4-6-17(16)23-2/h3-12H,1-2H3
InChIKeyQPILLOZIOLQJDZ-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.31
Rot. Bonds4

About 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole

2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 141137039) has the molecular formula C18H16INO3S and a molecular weight of 453.30 g/mol. Its IUPAC name is 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID141137039
Molecular FormulaC18H16INO3S
Molecular Weight453.30 g/mol
Exact Mass452.99
IUPAC Name2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole
SMILESCOc1ccccc1-c1cc(I)n(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H16INO3S/c1-13-7-9-15(10-8-13)24(21,22)20-12-14(11-18(20)19)16-5-3-4-6-17(16)23-2/h3-12H,1-2H3
InChIKeyQPILLOZIOLQJDZ-UHFFFAOYSA-N
XLogP4.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole (CID 141137039) is 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole is COc1ccccc1-c1cc(I)n(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is QPILLOZIOLQJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO3S/c1-13-7-9-15(10-8-13)24(21,22)20-12-14(11-18(20)19)16-5-3-4-6-17(16)23-2/h3-12H,1-2H3.
What are the key properties of 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole?
2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 453.30 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 141137039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).