1-(1,2-dibromoethylsulfonyl)-4-methylbenzene

C9H10Br2O2S — CID 13203012

IUPAC1-(1,2-dibromoethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(Br)CBr)cc1
InChIInChI=1S/C9H10Br2O2S/c1-7-2-4-8(5-3-7)14(12,13)9(11)6-10/h2-5,9H,6H2,1H3
InChIKeyYQPQWTSGBYPXCV-UHFFFAOYSA-N
MW342.05 g/mol
LogP2.88
Rot. Bonds3

About 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene

1-(1,2-dibromoethylsulfonyl)-4-methylbenzene (PubChem CID 13203012) has the molecular formula C9H10Br2O2S and a molecular weight of 342.05 g/mol. Its IUPAC name is 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1,2-dibromoethylsulfonyl)-4-methylbenzene
PubChem CID13203012
Molecular FormulaC9H10Br2O2S
Molecular Weight342.05 g/mol
Exact Mass339.88
IUPAC Name1-(1,2-dibromoethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(Br)CBr)cc1
InChIInChI=1S/C9H10Br2O2S/c1-7-2-4-8(5-3-7)14(12,13)9(11)6-10/h2-5,9H,6H2,1H3
InChIKeyYQPQWTSGBYPXCV-UHFFFAOYSA-N
XLogP2.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 52.88
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-(2,3-dibromopropylsulfonyl)-4-methylbenzene
CID 15697980
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-bromo-2-[1-(4-methylphenyl)sulfonylethyl]benzene
CID 10903898
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
CID 153470127

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene (CID 13203012) is 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)C(Br)CBr)cc1.
What is the InChIKey of 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene?
The InChIKey is YQPQWTSGBYPXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O2S/c1-7-2-4-8(5-3-7)14(12,13)9(11)6-10/h2-5,9H,6H2,1H3.
What are the key properties of 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene?
1-(1,2-dibromoethylsulfonyl)-4-methylbenzene has a molecular weight of 342.05 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dibromoethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 13203012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).