1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone

C9H7BrClIO3S — CID 102549704

IUPAC1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
SMILESCS(=O)(=O)C(Cl)(I)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrClIO3S/c1-16(14,15)9(11,12)8(13)6-2-4-7(10)5-3-6/h2-5H,1H3
InChIKeyVXZQKJJTATTXHY-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.00
Rot. Bonds3

About 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone

1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone (PubChem CID 102549704) has the molecular formula C9H7BrClIO3S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
PubChem CID102549704
Molecular FormulaC9H7BrClIO3S
Molecular Weight437.48 g/mol
Exact Mass435.80
IUPAC Name1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
SMILESCS(=O)(=O)C(Cl)(I)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrClIO3S/c1-16(14,15)9(11,12)8(13)6-2-4-7(10)5-3-6/h2-5H,1H3
InChIKeyVXZQKJJTATTXHY-UHFFFAOYSA-N
XLogP3.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.00
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-iodo-1-(4-methylphenyl)-2-methylsulfonylethanone
CID 102549712
2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone
CID 102549721
1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
CID 102549711
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
2-bromo-2-chloro-1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 102549670
2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone
CID 102549716
1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone
CID 102549728
2-chloro-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549723
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
4-bromobenzoic acid;copper
CID 67824318
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240
1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one
CID 43800354

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone (CID 102549704) is 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone is CS(=O)(=O)C(Cl)(I)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone?
The InChIKey is VXZQKJJTATTXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClIO3S/c1-16(14,15)9(11,12)8(13)6-2-4-7(10)5-3-6/h2-5H,1H3.
What are the key properties of 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone?
1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone has a molecular weight of 437.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone is sourced from PubChem (CID 102549704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).