1-(diiodomethylsulfonyl)-2,4-dimethylbenzene

C9H10I2O2S — CID 21439611

IUPAC1-(diiodomethylsulfonyl)-2,4-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)C(I)I)c(C)c1
InChIInChI=1S/C9H10I2O2S/c1-6-3-4-8(7(2)5-6)14(12,13)9(10)11/h3-5,9H,1-2H3
InChIKeyHVCKRTWXCXDXEJ-UHFFFAOYSA-N
MW436.05 g/mol
LogP3.23
Rot. Bonds2

About 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene

1-(diiodomethylsulfonyl)-2,4-dimethylbenzene (PubChem CID 21439611) has the molecular formula C9H10I2O2S and a molecular weight of 436.05 g/mol. Its IUPAC name is 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(diiodomethylsulfonyl)-2,4-dimethylbenzene
PubChem CID21439611
Molecular FormulaC9H10I2O2S
Molecular Weight436.05 g/mol
Exact Mass435.85
IUPAC Name1-(diiodomethylsulfonyl)-2,4-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)C(I)I)c(C)c1
InChIInChI=1S/C9H10I2O2S/c1-6-3-4-8(7(2)5-6)14(12,13)9(10)11/h3-5,9H,1-2H3
InChIKeyHVCKRTWXCXDXEJ-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

2-(2,4-dimethylphenyl)sulfonyl-3-methylbutan-1-ol
CID 117037707
2-(2,4-dimethylphenyl)sulfonyl-N-ethylpentan-3-amine
CID 64639433
(2S)-1-(2,4-dimethylphenyl)sulfonylpropan-2-ol
CID 124624181
bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate
CID 158936885
2,4-dimethyl-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 22773866
(2,4-dimethylphenyl)-trifluoro-λ4-sulfane;ethane
CID 143617729
2-(2,4-dimethylphenyl)sulfonylethanethiol
CID 117036897
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332
2,4-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 19681800
2-(2,4-dimethylphenyl)sulfonylguanidine
CID 46256438
2,4-dimethyl-N'-(4-methylphenyl)sulfonylbenzenesulfonohydrazide
CID 8500666
2-(difluoromethylsulfonyl)-1,4-dimethylbenzene
CID 4163708

Frequently Asked Questions

What is the IUPAC name of 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene?
The IUPAC name of 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene (CID 21439611) is 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene?
The canonical SMILES for 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene is Cc1ccc(S(=O)(=O)C(I)I)c(C)c1.
What is the InChIKey of 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene?
The InChIKey is HVCKRTWXCXDXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10I2O2S/c1-6-3-4-8(7(2)5-6)14(12,13)9(10)11/h3-5,9H,1-2H3.
What are the key properties of 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene?
1-(diiodomethylsulfonyl)-2,4-dimethylbenzene has a molecular weight of 436.05 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diiodomethylsulfonyl)-2,4-dimethylbenzene is sourced from PubChem (CID 21439611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).