(1-bromo-2-methylsulfonyl-1-phenylethyl)benzene

C15H15BrO2S — CID 56996974

IUPAC(1-bromo-2-methylsulfonyl-1-phenylethyl)benzene
SMILESCS(=O)(=O)CC(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H15BrO2S/c1-19(17,18)12-15(16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyVYGFNMMFYSLAKQ-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.37
Rot. Bonds4

About (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene

(1-bromo-2-methylsulfonyl-1-phenylethyl)benzene (PubChem CID 56996974) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene.

Molecular Properties

Compound Name(1-bromo-2-methylsulfonyl-1-phenylethyl)benzene
PubChem CID56996974
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name(1-bromo-2-methylsulfonyl-1-phenylethyl)benzene
SMILESCS(=O)(=O)CC(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H15BrO2S/c1-19(17,18)12-15(16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyVYGFNMMFYSLAKQ-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene?
The IUPAC name of (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene (CID 56996974) is (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene.
What is the SMILES notation for (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene?
The canonical SMILES for (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene is CS(=O)(=O)CC(Br)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene?
The InChIKey is VYGFNMMFYSLAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-19(17,18)12-15(16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3.
What are the key properties of (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene?
(1-bromo-2-methylsulfonyl-1-phenylethyl)benzene has a molecular weight of 339.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-methylsulfonyl-1-phenylethyl)benzene is sourced from PubChem (CID 56996974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).