(1-bromo-2-methylsulfonylethyl)benzene

C9H11BrO2S — CID 21436432

IUPAC(1-bromo-2-methylsulfonylethyl)benzene
SMILESCS(=O)(=O)CC(Br)c1ccccc1
InChIInChI=1S/C9H11BrO2S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyYBRAOJRURQGUAD-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.17
Rot. Bonds3

About (1-bromo-2-methylsulfonylethyl)benzene

(1-bromo-2-methylsulfonylethyl)benzene (PubChem CID 21436432) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is (1-bromo-2-methylsulfonylethyl)benzene.

Molecular Properties

Compound Name(1-bromo-2-methylsulfonylethyl)benzene
PubChem CID21436432
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name(1-bromo-2-methylsulfonylethyl)benzene
SMILESCS(=O)(=O)CC(Br)c1ccccc1
InChIInChI=1S/C9H11BrO2S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyYBRAOJRURQGUAD-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.17
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-methylsulfonylethyl)benzene?
The IUPAC name of (1-bromo-2-methylsulfonylethyl)benzene (CID 21436432) is (1-bromo-2-methylsulfonylethyl)benzene.
What is the SMILES notation for (1-bromo-2-methylsulfonylethyl)benzene?
The canonical SMILES for (1-bromo-2-methylsulfonylethyl)benzene is CS(=O)(=O)CC(Br)c1ccccc1.
What is the InChIKey of (1-bromo-2-methylsulfonylethyl)benzene?
The InChIKey is YBRAOJRURQGUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of (1-bromo-2-methylsulfonylethyl)benzene?
(1-bromo-2-methylsulfonylethyl)benzene has a molecular weight of 263.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-methylsulfonylethyl)benzene is sourced from PubChem (CID 21436432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).