2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone

C15H12BrIO3S — CID 86259619

IUPAC2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)C(Br)(I)C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12BrIO3S/c1-11-7-9-13(10-8-11)21(19,20)15(16,17)14(18)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyYFKDLRNTGRFZQE-UHFFFAOYSA-N
MW479.13 g/mol
LogP4.14
Rot. Bonds4

About 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone

2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone (PubChem CID 86259619) has the molecular formula C15H12BrIO3S and a molecular weight of 479.13 g/mol. Its IUPAC name is 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
PubChem CID86259619
Molecular FormulaC15H12BrIO3S
Molecular Weight479.13 g/mol
Exact Mass477.87
IUPAC Name2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)C(Br)(I)C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12BrIO3S/c1-11-7-9-13(10-8-11)21(19,20)15(16,17)14(18)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyYFKDLRNTGRFZQE-UHFFFAOYSA-N
XLogP4.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.13
LogP ≤ 54.14
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-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549841
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
(2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone
CID 139058029
1-(1,1-diiodoethylsulfonyl)-4-methylbenzene
CID 54291723
benzoic acid;4-methylbenzoic acid
CID 71272637
benzene;tribromomethylsulfonylbenzene
CID 70302042
2-(4-methylphenyl)-1,2,2-triphenylethanone
CID 122207100
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
(2R)-2-amino-2-(4-methylphenyl)-1,2-diphenylethanone
CID 102359954
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone?
The IUPAC name of 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone (CID 86259619) is 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone.
What is the SMILES notation for 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone?
The canonical SMILES for 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone is Cc1ccc(S(=O)(=O)C(Br)(I)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone?
The InChIKey is YFKDLRNTGRFZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrIO3S/c1-11-7-9-13(10-8-11)21(19,20)15(16,17)14(18)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone?
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone has a molecular weight of 479.13 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone is sourced from PubChem (CID 86259619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).