1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone

C15H13IO4S — CID 43612905

IUPAC1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C15H13IO4S/c1-21(18,19)14-4-2-3-13(9-14)20-10-15(17)11-5-7-12(16)8-6-11/h2-9H,10H2,1H3
InChIKeyKTILGZPKDBVUCD-UHFFFAOYSA-N
MW416.24 g/mol
LogP2.96
Rot. Bonds5

About 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone

1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone (PubChem CID 43612905) has the molecular formula C15H13IO4S and a molecular weight of 416.24 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone
PubChem CID43612905
Molecular FormulaC15H13IO4S
Molecular Weight416.24 g/mol
Exact Mass415.96
IUPAC Name1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C15H13IO4S/c1-21(18,19)14-4-2-3-13(9-14)20-10-15(17)11-5-7-12(16)8-6-11/h2-9H,10H2,1H3
InChIKeyKTILGZPKDBVUCD-UHFFFAOYSA-N
XLogP2.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenoxy)-1-(4-iodophenyl)ethanone
CID 43218799
1-(2-bromophenyl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612917
1-(2,5-dichlorothiophen-3-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612904
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
2-(3,4-dichlorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
CID 11337309
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
2-(3,4-difluorophenoxy)-1-(4-iodophenyl)ethanone
CID 43612503
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
CID 66223828
2-methyl-1-(3-methylsulfonylphenoxy)propan-2-ol
CID 60878036

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone?
The IUPAC name of 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone (CID 43612905) is 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone is CS(=O)(=O)c1cccc(OCC(=O)c2ccc(I)cc2)c1.
What is the InChIKey of 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone?
The InChIKey is KTILGZPKDBVUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO4S/c1-21(18,19)14-4-2-3-13(9-14)20-10-15(17)11-5-7-12(16)8-6-11/h2-9H,10H2,1H3.
What are the key properties of 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone?
1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone has a molecular weight of 416.24 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone is sourced from PubChem (CID 43612905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).