1-(1-bromoethyl)-4-methylsulfonylbenzene

C9H11BrO2S — CID 43141455

IUPAC1-(1-bromoethyl)-4-methylsulfonylbenzene
SMILESCC(Br)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H11BrO2S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7H,1-2H3
InChIKeyYZMVNSSLFDYENG-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.55
Rot. Bonds2

About 1-(1-bromoethyl)-4-methylsulfonylbenzene

1-(1-bromoethyl)-4-methylsulfonylbenzene (PubChem CID 43141455) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-(1-bromoethyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-4-methylsulfonylbenzene
PubChem CID43141455
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-(1-bromoethyl)-4-methylsulfonylbenzene
SMILESCC(Br)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H11BrO2S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7H,1-2H3
InChIKeyYZMVNSSLFDYENG-UHFFFAOYSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.55
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-(1-bromoethyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(1-bromoethyl)-4-methylsulfonylbenzene (CID 43141455) is 1-(1-bromoethyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(1-bromoethyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(1-bromoethyl)-4-methylsulfonylbenzene is CC(Br)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(1-bromoethyl)-4-methylsulfonylbenzene?
The InChIKey is YZMVNSSLFDYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7H,1-2H3.
What are the key properties of 1-(1-bromoethyl)-4-methylsulfonylbenzene?
1-(1-bromoethyl)-4-methylsulfonylbenzene has a molecular weight of 263.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 43141455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).