1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene

C9H10Br2O2S — CID 67351545

IUPAC1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene
SMILESCc1c(S(C)(=O)=O)ccc(Br)c1CBr
InChIInChI=1S/C9H10Br2O2S/c1-6-7(5-10)8(11)3-4-9(6)14(2,12)13/h3-4H,5H2,1-2H3
InChIKeyRIKPIDRCVOIFEZ-UHFFFAOYSA-N
MW342.05 g/mol
LogP3.06
Rot. Bonds2

About 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene

1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene (PubChem CID 67351545) has the molecular formula C9H10Br2O2S and a molecular weight of 342.05 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene
PubChem CID67351545
Molecular FormulaC9H10Br2O2S
Molecular Weight342.05 g/mol
Exact Mass339.88
IUPAC Name1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene
SMILESCc1c(S(C)(=O)=O)ccc(Br)c1CBr
InChIInChI=1S/C9H10Br2O2S/c1-6-7(5-10)8(11)3-4-9(6)14(2,12)13/h3-4H,5H2,1-2H3
InChIKeyRIKPIDRCVOIFEZ-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 53.06
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

(4-Bromo-2,3-dimethylphenyl)(methyl)sulfane
CID 18757276
4-Bromo-2,3-dimethylbenzene-1-sulfonamide
CID 21938548
4-Bromo-2,3-dimethylbenzene-1-sulfonyl chloride
CID 22889238
2,3-Dimethyl-4-methylsulfonylbromobenzene
CID 18757252
1-Bromo-2-methyl-4-(methylsulfinyl)benzene
CID 53242597
3-Bromomethyl-2-methyl-4-methylsulfonyl-1-bromobenzene
CID 129881089
1-Bromo-2-(bromomethyl)-3-methyl-4-(trifluoromethylsulfonyl)benzene
CID 67351707
1-(Bromomethyl)-2-(1-fluoroethenyl)-3-methylsulfonylbenzene
CID 68235156
4-Bromo-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroindene
CID 122515511
4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-indene
CID 139536315
4-Bromo-2-(fluoromethyl)-1-methylsulfonylbenzene
CID 167528188
7-bromo-2-fluoro-4-(trifluoromethylsulfonyl)-1H-indene
CID 175549094

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene (CID 67351545) is 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene is Cc1c(S(C)(=O)=O)ccc(Br)c1CBr.
What is the InChIKey of 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene?
The InChIKey is RIKPIDRCVOIFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O2S/c1-6-7(5-10)8(11)3-4-9(6)14(2,12)13/h3-4H,5H2,1-2H3.
What are the key properties of 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene?
1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene has a molecular weight of 342.05 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-3-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 67351545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).