1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene

C15H15BrO2S — CID 55162418

IUPAC1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccccc1CC(Br)c1ccccc1
InChIInChI=1S/C15H15BrO2S/c1-19(17,18)15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3
InChIKeyCSDPTBUZEFXISY-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene

1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene (PubChem CID 55162418) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene
PubChem CID55162418
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccccc1CC(Br)c1ccccc1
InChIInChI=1S/C15H15BrO2S/c1-19(17,18)15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3
InChIKeyCSDPTBUZEFXISY-UHFFFAOYSA-N
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.77
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

2-amino-3-(2-methylsulfonylphenyl)propanoic acid
CID 117359904
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CID 82613603
2-(2-methylsulfonylphenyl)ethanamine;hydrochloride
CID 86222883
2-(2-chloro-2-phenylethyl)-N-methylbenzenesulfonamide
CID 63205435
N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline
CID 65029583
2-(2-bromobutyl)benzenesulfonamide
CID 63203633
N-methyl-2-(2-methylsulfonylphenyl)acetamide
CID 110487093
1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene
CID 139670651
(1-bromo-4-tert-butylsulfonylbutyl)benzene
CID 106729114
N,N-dimethyl-2-(2-methylsulfonylphenyl)acetamide
CID 110436884
2-(2-chloro-2-phenylethyl)-N-ethylbenzenesulfonamide
CID 63205325

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene?
The IUPAC name of 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene (CID 55162418) is 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene?
The canonical SMILES for 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene is CS(=O)(=O)c1ccccc1CC(Br)c1ccccc1.
What is the InChIKey of 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene?
The InChIKey is CSDPTBUZEFXISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-19(17,18)15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3.
What are the key properties of 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene?
1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene has a molecular weight of 339.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 55162418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).