2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone

C15H13IO3S — CID 102549568

IUPAC2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone
SMILESCS(=O)(=O)C(I)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H13IO3S/c1-20(18,19)15(16)14(17)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10,15H,1H3
InChIKeyZWERYLUNYHSCRI-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.34
Rot. Bonds4

About 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone

2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone (PubChem CID 102549568) has the molecular formula C15H13IO3S and a molecular weight of 400.24 g/mol. Its IUPAC name is 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone
PubChem CID102549568
Molecular FormulaC15H13IO3S
Molecular Weight400.24 g/mol
Exact Mass399.96
IUPAC Name2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone
SMILESCS(=O)(=O)C(I)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H13IO3S/c1-20(18,19)15(16)14(17)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10,15H,1H3
InChIKeyZWERYLUNYHSCRI-UHFFFAOYSA-N
XLogP3.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(benzenesulfonyl)-1-(4-chlorophenyl)-2-iodoethanone
CID 102574143
2-ethylsulfonyl-3-hydroxy-1-(4-phenylphenyl)propan-1-one
CID 102549966
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
3-hydroxy-2,4-dimethyl-1-(4-phenylphenyl)pentan-1-one
CID 134942515
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
phenyl-(4-phenylphenyl)methanone
CID 155775877
2-(4-phenylbenzoyl)butanenitrile
CID 116923686
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
[(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate
CID 134096844
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one
CID 139047659
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone (CID 102549568) is 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone is CS(=O)(=O)C(I)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone?
The InChIKey is ZWERYLUNYHSCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3S/c1-20(18,19)15(16)14(17)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10,15H,1H3.
What are the key properties of 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone?
2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone has a molecular weight of 400.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 102549568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).