1,2-diiodo-4-methyl-3-methylsulfonylbenzene

C8H8I2O2S — CID 142152443

IUPAC1,2-diiodo-4-methyl-3-methylsulfonylbenzene
SMILESCc1ccc(I)c(I)c1S(C)(=O)=O
InChIInChI=1S/C8H8I2O2S/c1-5-3-4-6(9)7(10)8(5)13(2,11)12/h3-4H,1-2H3
InChIKeySRNPDTBFVMPNEG-UHFFFAOYSA-N
MW422.03 g/mol
LogP2.61
Rot. Bonds1

About 1,2-diiodo-4-methyl-3-methylsulfonylbenzene

1,2-diiodo-4-methyl-3-methylsulfonylbenzene (PubChem CID 142152443) has the molecular formula C8H8I2O2S and a molecular weight of 422.03 g/mol. Its IUPAC name is 1,2-diiodo-4-methyl-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1,2-diiodo-4-methyl-3-methylsulfonylbenzene
PubChem CID142152443
Molecular FormulaC8H8I2O2S
Molecular Weight422.03 g/mol
Exact Mass421.83
IUPAC Name1,2-diiodo-4-methyl-3-methylsulfonylbenzene
SMILESCc1ccc(I)c(I)c1S(C)(=O)=O
InChIInChI=1S/C8H8I2O2S/c1-5-3-4-6(9)7(10)8(5)13(2,11)12/h3-4H,1-2H3
InChIKeySRNPDTBFVMPNEG-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.03
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1,2-diiodo-4-methylbenzene
CID 130967572
2-bromo-3-iodo-6-methylbenzenesulfonamide
CID 171033362
3-fluoro-1-iodo-2,4-dimethylbenzene
CID 129014010
1-bromo-3-iodo-2-methylsulfonylbenzene
CID 175837376
3-bromo-1,2-diiodo-4-methylbenzene
CID 164606306
2,3-diiodo-6-methylphenol
CID 130788183
1,2,3,4-tetraiodobenzene
CID 12465
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
3-iodo-2,6-dimethylbenzenethiol
CID 91874812
(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate
CID 87941764
1-iodo-4,5,8-trimethylnaphthalene
CID 134559851
(4-iodo-3-methylphenyl) methanesulfonate
CID 10470738

Frequently Asked Questions

What is the IUPAC name of 1,2-diiodo-4-methyl-3-methylsulfonylbenzene?
The IUPAC name of 1,2-diiodo-4-methyl-3-methylsulfonylbenzene (CID 142152443) is 1,2-diiodo-4-methyl-3-methylsulfonylbenzene.
What is the SMILES notation for 1,2-diiodo-4-methyl-3-methylsulfonylbenzene?
The canonical SMILES for 1,2-diiodo-4-methyl-3-methylsulfonylbenzene is Cc1ccc(I)c(I)c1S(C)(=O)=O.
What is the InChIKey of 1,2-diiodo-4-methyl-3-methylsulfonylbenzene?
The InChIKey is SRNPDTBFVMPNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8I2O2S/c1-5-3-4-6(9)7(10)8(5)13(2,11)12/h3-4H,1-2H3.
What are the key properties of 1,2-diiodo-4-methyl-3-methylsulfonylbenzene?
1,2-diiodo-4-methyl-3-methylsulfonylbenzene has a molecular weight of 422.03 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diiodo-4-methyl-3-methylsulfonylbenzene is sourced from PubChem (CID 142152443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).