2-iodo-4-methoxy-1-methylsulfonylbenzene

C8H9IO3S — CID 122362550

IUPAC2-iodo-4-methoxy-1-methylsulfonylbenzene
SMILESCOc1ccc(S(C)(=O)=O)c(I)c1
InChIInChI=1S/C8H9IO3S/c1-12-6-3-4-8(7(9)5-6)13(2,10)11/h3-5H,1-2H3
InChIKeyKMEZPWYKZGQQOQ-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.70
Rot. Bonds2

About 2-iodo-4-methoxy-1-methylsulfonylbenzene

2-iodo-4-methoxy-1-methylsulfonylbenzene (PubChem CID 122362550) has the molecular formula C8H9IO3S and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-iodo-4-methoxy-1-methylsulfonylbenzene.

Molecular Properties

Compound Name2-iodo-4-methoxy-1-methylsulfonylbenzene
PubChem CID122362550
Molecular FormulaC8H9IO3S
Molecular Weight312.13 g/mol
Exact Mass311.93
IUPAC Name2-iodo-4-methoxy-1-methylsulfonylbenzene
SMILESCOc1ccc(S(C)(=O)=O)c(I)c1
InChIInChI=1S/C8H9IO3S/c1-12-6-3-4-8(7(9)5-6)13(2,10)11/h3-5H,1-2H3
InChIKeyKMEZPWYKZGQQOQ-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene
CID 168998377
4-methoxy-1-methyl-2-methylsulfonylbenzene
CID 20773204
1-fluoro-4-methoxy-2-methylsulfonylbenzene
CID 69311916
2-(4-methoxy-2-methylsulfonylphenyl)propan-2-amine
CID 84802031
6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde
CID 141001617
1-ethylsulfonyl-4-methoxy-2-methylbenzene
CID 69494919
N,2-diiodo-4-methoxyaniline
CID 162265353
2-iodo-4-methoxy-N-methylaniline
CID 11010799
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
CID 84806180
2,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 22774026
2-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836011

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methoxy-1-methylsulfonylbenzene?
The IUPAC name of 2-iodo-4-methoxy-1-methylsulfonylbenzene (CID 122362550) is 2-iodo-4-methoxy-1-methylsulfonylbenzene.
What is the SMILES notation for 2-iodo-4-methoxy-1-methylsulfonylbenzene?
The canonical SMILES for 2-iodo-4-methoxy-1-methylsulfonylbenzene is COc1ccc(S(C)(=O)=O)c(I)c1.
What is the InChIKey of 2-iodo-4-methoxy-1-methylsulfonylbenzene?
The InChIKey is KMEZPWYKZGQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3S/c1-12-6-3-4-8(7(9)5-6)13(2,10)11/h3-5H,1-2H3.
What are the key properties of 2-iodo-4-methoxy-1-methylsulfonylbenzene?
2-iodo-4-methoxy-1-methylsulfonylbenzene has a molecular weight of 312.13 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methoxy-1-methylsulfonylbenzene is sourced from PubChem (CID 122362550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).