1-bromo-4-(diiodomethylsulfonylmethyl)benzene

C8H7BrI2O2S — CID 21439638

IUPAC1-bromo-4-(diiodomethylsulfonylmethyl)benzene
SMILESO=S(=O)(Cc1ccc(Br)cc1)C(I)I
InChIInChI=1S/C8H7BrI2O2S/c9-7-3-1-6(2-4-7)5-14(12,13)8(10)11/h1-4,8H,5H2
InChIKeyLOBUIFFTBSFNDW-UHFFFAOYSA-N
MW500.92 g/mol
LogP3.52
Rot. Bonds3

About 1-bromo-4-(diiodomethylsulfonylmethyl)benzene

1-bromo-4-(diiodomethylsulfonylmethyl)benzene (PubChem CID 21439638) has the molecular formula C8H7BrI2O2S and a molecular weight of 500.92 g/mol. Its IUPAC name is 1-bromo-4-(diiodomethylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(diiodomethylsulfonylmethyl)benzene
PubChem CID21439638
Molecular FormulaC8H7BrI2O2S
Molecular Weight500.92 g/mol
Exact Mass499.74
IUPAC Name1-bromo-4-(diiodomethylsulfonylmethyl)benzene
SMILESO=S(=O)(Cc1ccc(Br)cc1)C(I)I
InChIInChI=1S/C8H7BrI2O2S/c9-7-3-1-6(2-4-7)5-14(12,13)8(10)11/h1-4,8H,5H2
InChIKeyLOBUIFFTBSFNDW-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.92
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
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1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
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2-[(4-bromophenyl)methylsulfonyl]benzoic acid
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lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(diiodomethylsulfonylmethyl)benzene?
The IUPAC name of 1-bromo-4-(diiodomethylsulfonylmethyl)benzene (CID 21439638) is 1-bromo-4-(diiodomethylsulfonylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(diiodomethylsulfonylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(diiodomethylsulfonylmethyl)benzene is O=S(=O)(Cc1ccc(Br)cc1)C(I)I.
What is the InChIKey of 1-bromo-4-(diiodomethylsulfonylmethyl)benzene?
The InChIKey is LOBUIFFTBSFNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrI2O2S/c9-7-3-1-6(2-4-7)5-14(12,13)8(10)11/h1-4,8H,5H2.
What are the key properties of 1-bromo-4-(diiodomethylsulfonylmethyl)benzene?
1-bromo-4-(diiodomethylsulfonylmethyl)benzene has a molecular weight of 500.92 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(diiodomethylsulfonylmethyl)benzene is sourced from PubChem (CID 21439638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).