1-(2,2-diiodoethylsulfonyl)-4-methylbenzene

C9H10I2O2S — CID 10993804

IUPAC1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC(I)I)cc1
InChIInChI=1S/C9H10I2O2S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5,9H,6H2,1H3
InChIKeyOGZHCAVRAZKRGO-UHFFFAOYSA-N
MW436.05 g/mol
LogP2.96
Rot. Bonds3

About 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene

1-(2,2-diiodoethylsulfonyl)-4-methylbenzene (PubChem CID 10993804) has the molecular formula C9H10I2O2S and a molecular weight of 436.05 g/mol. Its IUPAC name is 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
PubChem CID10993804
Molecular FormulaC9H10I2O2S
Molecular Weight436.05 g/mol
Exact Mass435.85
IUPAC Name1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC(I)I)cc1
InChIInChI=1S/C9H10I2O2S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5,9H,6H2,1H3
InChIKeyOGZHCAVRAZKRGO-UHFFFAOYSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.05
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
1-(2,3-dibromopropylsulfonyl)-4-methylbenzene
CID 15697980
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
2-amino-3-(4-methylphenyl)sulfonylpropane-1-thiol
CID 147314995
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(4-methylphenyl)sulfonylmethanesulfonyl iodide
CID 91415915
1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene
CID 174329953
3-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 64898402
1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
CID 69003799
[(2R)-3,3-dimethyl-1-(4-methylphenyl)sulfonylbutan-2-yl]hydrazine
CID 124633956
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene (CID 10993804) is 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CC(I)I)cc1.
What is the InChIKey of 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene?
The InChIKey is OGZHCAVRAZKRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10I2O2S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5,9H,6H2,1H3.
What are the key properties of 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene?
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene has a molecular weight of 436.05 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diiodoethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 10993804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).