4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene

C12H17BrO2S — CID 147361707

IUPAC4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene
SMILESCc1cc(Br)ccc1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C12H17BrO2S/c1-9-7-10(13)5-6-11(9)16(14,15)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyDHJWGLZJPFNHTP-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.58
Rot. Bonds2

About 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene

4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene (PubChem CID 147361707) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene
PubChem CID147361707
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene
SMILESCc1cc(Br)ccc1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C12H17BrO2S/c1-9-7-10(13)5-6-11(9)16(14,15)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyDHJWGLZJPFNHTP-UHFFFAOYSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene 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

5-Bromo-1lambda6-benzothiophene-1,1-dione
CID 23261743
4-Bromo-2-methylbenzenesulfonyl chloride
CID 2781338
p-Bromophenyl styryl sulfone
CID 5369347
4-Bromo-2-ethylbenzenesulfonyl chloride
CID 2737536
4-Bromo-2-methanesulfonyl-1-methylbenzene
CID 2761056
4-Bromo-1-(bromomethyl)-2-(methylsulfonyl)benzene
CID 2761074
1-Bromo-4-(ethanesulfonyl)benzene
CID 11572352
5-Bromo-2-methylbenzo[b]thiophene-1,1-dioxide
CID 12346297
5-Bromo-2,3-dihydro-1lambda6-benzothiophene-1,1-dione
CID 12352700
1-(Bromomethyl)-2-methanesulfonylbenzene
CID 18922474
7-Bromo-2,3,4,5-tetrahydro-1-benzothiepin
CID 19935454
1-Bromo-4-(propane-2-sulfonyl)benzene
CID 19959947

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene (CID 147361707) is 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene is Cc1cc(Br)ccc1S(=O)(=O)CC(C)(C)C.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene?
The InChIKey is DHJWGLZJPFNHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-9-7-10(13)5-6-11(9)16(14,15)8-12(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene?
4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene has a molecular weight of 305.24 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropylsulfonyl)-2-methylbenzene is sourced from PubChem (CID 147361707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).