4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene

C16H17BrO2S — CID 61085086

IUPAC4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
SMILESCc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1C
InChIInChI=1S/C16H17BrO2S/c1-11-7-8-14(9-12(11)2)16(17)13-5-4-6-15(10-13)20(3,18)19/h4-10,16H,1-3H3
InChIKeyAYYJTFBGOISMTK-UHFFFAOYSA-N
MW353.28 g/mol
LogP4.19
Rot. Bonds3

About 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene

4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene (PubChem CID 61085086) has the molecular formula C16H17BrO2S and a molecular weight of 353.28 g/mol. Its IUPAC name is 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
PubChem CID61085086
Molecular FormulaC16H17BrO2S
Molecular Weight353.28 g/mol
Exact Mass352.01
IUPAC Name4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
SMILESCc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1C
InChIInChI=1S/C16H17BrO2S/c1-11-7-8-14(9-12(11)2)16(17)13-5-4-6-15(10-13)20(3,18)19/h4-10,16H,1-3H3
InChIKeyAYYJTFBGOISMTK-UHFFFAOYSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 54.19
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-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61086513
4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 61097388
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
CID 63435678
(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 43110476
1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399923
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene (CID 61085086) is 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene is Cc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1C.
What is the InChIKey of 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene?
The InChIKey is AYYJTFBGOISMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2S/c1-11-7-8-14(9-12(11)2)16(17)13-5-4-6-15(10-13)20(3,18)19/h4-10,16H,1-3H3.
What are the key properties of 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene?
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene has a molecular weight of 353.28 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene is sourced from PubChem (CID 61085086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).