1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene

C11H15BrO4S2 — CID 64996178

IUPAC1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
SMILESCC(CBr)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15BrO4S2/c1-9(7-12)8-18(15,16)11-5-3-10(4-6-11)17(2,13)14/h3-6,9H,7-8H2,1-2H3
InChIKeyFCEXKGOIUZNRTL-UHFFFAOYSA-N
MW355.28 g/mol
LogP1.89
Rot. Bonds5

About 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene

1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene (PubChem CID 64996178) has the molecular formula C11H15BrO4S2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
PubChem CID64996178
Molecular FormulaC11H15BrO4S2
Molecular Weight355.28 g/mol
Exact Mass353.96
IUPAC Name1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
SMILESCC(CBr)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15BrO4S2/c1-9(7-12)8-18(15,16)11-5-3-10(4-6-11)17(2,13)14/h3-6,9H,7-8H2,1-2H3
InChIKeyFCEXKGOIUZNRTL-UHFFFAOYSA-N
XLogP1.89
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine
CID 64675887
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
1-bromo-2-(3-bromo-2-methylpropyl)sulfonylbenzene
CID 64995737
3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 57009110
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816
1-(2,3-dibromopropylsulfonyl)-4-methylbenzene
CID 15697980
4-(2-methylbutylsulfonyl)aniline
CID 62105526
3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one
CID 79392679
2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene
CID 64995930
3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
CID 63216422
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene?
The IUPAC name of 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene (CID 64996178) is 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene is CC(CBr)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene?
The InChIKey is FCEXKGOIUZNRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4S2/c1-9(7-12)8-18(15,16)11-5-3-10(4-6-11)17(2,13)14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene?
1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene has a molecular weight of 355.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene is sourced from PubChem (CID 64996178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).