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

C9H10I2O2S — CID 54291723

IUPAC1-(1,1-diiodoethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(C)(I)I)cc1
InChIInChI=1S/C9H10I2O2S/c1-7-3-5-8(6-4-7)14(12,13)9(2,10)11/h3-6H,1-2H3
InChIKeyRXYTYDMSCAJVIY-UHFFFAOYSA-N
MW436.05 g/mol
LogP3.31
Rot. Bonds2

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

1-(1,1-diiodoethylsulfonyl)-4-methylbenzene (PubChem CID 54291723) has the molecular formula C9H10I2O2S and a molecular weight of 436.05 g/mol. Its IUPAC name is 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1,1-diiodoethylsulfonyl)-4-methylbenzene
PubChem CID54291723
Molecular FormulaC9H10I2O2S
Molecular Weight436.05 g/mol
Exact Mass435.85
IUPAC Name1-(1,1-diiodoethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(C)(I)I)cc1
InChIInChI=1S/C9H10I2O2S/c1-7-3-5-8(6-4-7)14(12,13)9(2,10)11/h3-6H,1-2H3
InChIKeyRXYTYDMSCAJVIY-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.05
LogP ≤ 53.31
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

1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene
CID 3513829
1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460
3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol
CID 175302251
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
imino-bis(4-methylphenyl)-oxo-λ6-sulfane
CID 54310635
(4-methylphenyl)sulfonyloxidanium
CID 5175018

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene (CID 54291723) is 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)C(C)(I)I)cc1.
What is the InChIKey of 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene?
The InChIKey is RXYTYDMSCAJVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10I2O2S/c1-7-3-5-8(6-4-7)14(12,13)9(2,10)11/h3-6H,1-2H3.
What are the key properties of 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene?
1-(1,1-diiodoethylsulfonyl)-4-methylbenzene has a molecular weight of 436.05 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diiodoethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 54291723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).