2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone

C26H26BrIO7S2 — CID 157135194

IUPAC2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccccc1I.CC(=O)c1ccccc1S(C)(=O)=O.CS(=O)(=O)c1ccccc1C(=O)CBr
InChIInChI=1S/C9H9BrO3S.C9H10O3S.C8H7IO/c1-14(12,13)9-5-3-2-4-7(9)8(11)6-10;1-7(10)8-5-3-4-6-9(8)13(2,11)12;1-6(10)7-4-2-3-5-8(7)9/h2-5H,6H2,1H3;3-6H,1-2H3;2-5H,1H3
InChIKeyAJNRACVHELWZDM-UHFFFAOYSA-N
MW721.43 g/mol
LogP5.45
Rot. Bonds6

About 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone

2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone (PubChem CID 157135194) has the molecular formula C26H26BrIO7S2 and a molecular weight of 721.43 g/mol. Its IUPAC name is 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone
PubChem CID157135194
Molecular FormulaC26H26BrIO7S2
Molecular Weight721.43 g/mol
Exact Mass719.93
IUPAC Name2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccccc1I.CC(=O)c1ccccc1S(C)(=O)=O.CS(=O)(=O)c1ccccc1C(=O)CBr
InChIInChI=1S/C9H9BrO3S.C9H10O3S.C8H7IO/c1-14(12,13)9-5-3-2-4-7(9)8(11)6-10;1-7(10)8-5-3-4-6-9(8)13(2,11)12;1-6(10)7-4-2-3-5-8(7)9/h2-5H,6H2,1H3;3-6H,1-2H3;2-5H,1H3
InChIKeyAJNRACVHELWZDM-UHFFFAOYSA-N
XLogP5.45
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone (CID 157135194) is 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone is CC(=O)c1ccccc1I.CC(=O)c1ccccc1S(C)(=O)=O.CS(=O)(=O)c1ccccc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone?
The InChIKey is AJNRACVHELWZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S.C9H10O3S.C8H7IO/c1-14(12,13)9-5-3-2-4-7(9)8(11)6-10;1-7(10)8-5-3-4-6-9(8)13(2,11)12;1-6(10)7-4-2-3-5-8(7)9/h2-5H,6H2,1H3;3-6H,1-2H3;2-5H,1H3.
What are the key properties of 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone?
2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone has a molecular weight of 721.43 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methylsulfonylphenyl)ethanone;1-(2-iodophenyl)ethanone;1-(2-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 157135194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).