[dibromo(methylsulfonyl)methyl]benzene

C8H8Br2O2S — CID 141167036

IUPAC[dibromo(methylsulfonyl)methyl]benzene
SMILESCS(=O)(=O)C(Br)(Br)c1ccccc1
InChIInChI=1S/C8H8Br2O2S/c1-13(11,12)8(9,10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyBGKZWOZZAXXNKA-UHFFFAOYSA-N
MW328.03 g/mol
LogP2.63
Rot. Bonds2

About [dibromo(methylsulfonyl)methyl]benzene

[dibromo(methylsulfonyl)methyl]benzene (PubChem CID 141167036) has the molecular formula C8H8Br2O2S and a molecular weight of 328.03 g/mol. Its IUPAC name is [dibromo(methylsulfonyl)methyl]benzene.

Molecular Properties

Compound Name[dibromo(methylsulfonyl)methyl]benzene
PubChem CID141167036
Molecular FormulaC8H8Br2O2S
Molecular Weight328.03 g/mol
Exact Mass325.86
IUPAC Name[dibromo(methylsulfonyl)methyl]benzene
SMILESCS(=O)(=O)C(Br)(Br)c1ccccc1
InChIInChI=1S/C8H8Br2O2S/c1-13(11,12)8(9,10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyBGKZWOZZAXXNKA-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.03
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-bromo-2-methylsulfonyl-1-phenylethyl)benzene
CID 56996974
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
2-methylsulfonyl-2-phenylbutanoic acid
CID 177255182
(1-bromo-1-phenylethyl)benzene
CID 19019197
1-phenylethane-1,1-disulfonic acid
CID 141098795
sulfuryl dichloride;tritylbenzene
CID 174476389
benzene;tribromomethylsulfonylbenzene
CID 70302042
N-(1-amino-1-phenylethyl)methanesulfonamide
CID 174630442
(hydroxy-iodo-phenylmethyl) methanesulfonate
CID 139864620
1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
CID 174906410
N-(2-methylsulfonylpropan-2-yl)aniline
CID 173038305

Frequently Asked Questions

What is the IUPAC name of [dibromo(methylsulfonyl)methyl]benzene?
The IUPAC name of [dibromo(methylsulfonyl)methyl]benzene (CID 141167036) is [dibromo(methylsulfonyl)methyl]benzene.
What is the SMILES notation for [dibromo(methylsulfonyl)methyl]benzene?
The canonical SMILES for [dibromo(methylsulfonyl)methyl]benzene is CS(=O)(=O)C(Br)(Br)c1ccccc1.
What is the InChIKey of [dibromo(methylsulfonyl)methyl]benzene?
The InChIKey is BGKZWOZZAXXNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2O2S/c1-13(11,12)8(9,10)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of [dibromo(methylsulfonyl)methyl]benzene?
[dibromo(methylsulfonyl)methyl]benzene has a molecular weight of 328.03 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dibromo(methylsulfonyl)methyl]benzene is sourced from PubChem (CID 141167036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).