1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene

C15H15BrO2S — CID 61086513

IUPAC1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
SMILESCc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C15H15BrO2S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10,15H,1-2H3
InChIKeyDTFAYKMJKNAKNM-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.88
Rot. Bonds3

About 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene

1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene (PubChem CID 61086513) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
PubChem CID61086513
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
SMILESCc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C15H15BrO2S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10,15H,1-2H3
InChIKeyDTFAYKMJKNAKNM-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.88
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

4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206
4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 61097388
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
CID 22767119
(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500829
(R)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500831
(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 43110476
1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399923
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene?
The IUPAC name of 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene (CID 61086513) is 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene.
What is the SMILES notation for 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene?
The canonical SMILES for 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene is Cc1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene?
The InChIKey is DTFAYKMJKNAKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10,15H,1-2H3.
What are the key properties of 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene?
1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene has a molecular weight of 339.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene is sourced from PubChem (CID 61086513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).