1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole

C12H11I2NO2S — CID 11179262

IUPAC1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole
SMILESO=S(=O)(c1ccccc1)n1cccc1CC(I)I
InChIInChI=1S/C12H11I2NO2S/c13-12(14)9-10-5-4-8-15(10)18(16,17)11-6-2-1-3-7-11/h1-8,12H,9H2
InChIKeyXXCHHHOGTWGCPJ-UHFFFAOYSA-N
MW487.10 g/mol
LogP3.46
Rot. Bonds4

About 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole

1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole (PubChem CID 11179262) has the molecular formula C12H11I2NO2S and a molecular weight of 487.10 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole
PubChem CID11179262
Molecular FormulaC12H11I2NO2S
Molecular Weight487.10 g/mol
Exact Mass486.86
IUPAC Name1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole
SMILESO=S(=O)(c1ccccc1)n1cccc1CC(I)I
InChIInChI=1S/C12H11I2NO2S/c13-12(14)9-10-5-4-8-15(10)18(16,17)11-6-2-1-3-7-11/h1-8,12H,9H2
InChIKeyXXCHHHOGTWGCPJ-UHFFFAOYSA-N
XLogP3.46
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.10
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one
CID 135051043
1-(benzenesulfonyl)-2-methylsulfonylpyrrole
CID 121219466
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
1-(benzenesulfonyl)-2-(trifluoromethyl)pyrrole
CID 23046295
(1R)-N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 25265048
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine
CID 141134439
6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910796
4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde
CID 23510317
3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine
CID 75081008
methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate
CID 133109552
1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole
CID 135011374

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole?
The IUPAC name of 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole (CID 11179262) is 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole?
The canonical SMILES for 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole is O=S(=O)(c1ccccc1)n1cccc1CC(I)I.
What is the InChIKey of 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole?
The InChIKey is XXCHHHOGTWGCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I2NO2S/c13-12(14)9-10-5-4-8-15(10)18(16,17)11-6-2-1-3-7-11/h1-8,12H,9H2.
What are the key properties of 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole?
1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole has a molecular weight of 487.10 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole is sourced from PubChem (CID 11179262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).