2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone

C10H10BrIO3S — CID 102549841

IUPAC2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone
SMILESCCS(=O)(=O)C(Br)(I)C(=O)c1ccccc1
InChIInChI=1S/C10H10BrIO3S/c1-2-16(14,15)10(11,12)9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyJADZBSMQJLVEGX-UHFFFAOYSA-N
MW417.06 g/mol
LogP2.79
Rot. Bonds4

About 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone

2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone (PubChem CID 102549841) has the molecular formula C10H10BrIO3S and a molecular weight of 417.06 g/mol. Its IUPAC name is 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone.

Molecular Properties

Compound Name2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone
PubChem CID102549841
Molecular FormulaC10H10BrIO3S
Molecular Weight417.06 g/mol
Exact Mass415.86
IUPAC Name2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone
SMILESCCS(=O)(=O)C(Br)(I)C(=O)c1ccccc1
InChIInChI=1S/C10H10BrIO3S/c1-2-16(14,15)10(11,12)9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyJADZBSMQJLVEGX-UHFFFAOYSA-N
XLogP2.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 52.79
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-chloro-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549723
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
2,2-dibromo-1-phenylpentan-1-one
CID 15696195
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid
CID 175533382
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one
CID 102549894

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone?
The IUPAC name of 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone (CID 102549841) is 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone.
What is the SMILES notation for 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone?
The canonical SMILES for 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone is CCS(=O)(=O)C(Br)(I)C(=O)c1ccccc1.
What is the InChIKey of 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone?
The InChIKey is JADZBSMQJLVEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIO3S/c1-2-16(14,15)10(11,12)9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone?
2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone has a molecular weight of 417.06 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone is sourced from PubChem (CID 102549841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).