2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane

C4H6BrF3O2S — CID 64758112

IUPAC2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane
SMILESCS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C4H6BrF3O2S/c1-11(9,10)2-3(5)4(6,7)8/h3H,2H2,1H3
InChIKeyARQRICUELNQANW-UHFFFAOYSA-N
MW255.05 g/mol
LogP1.36
Rot. Bonds2

About 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane

2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane (PubChem CID 64758112) has the molecular formula C4H6BrF3O2S and a molecular weight of 255.05 g/mol. Its IUPAC name is 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane.

Molecular Properties

Compound Name2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane
PubChem CID64758112
Molecular FormulaC4H6BrF3O2S
Molecular Weight255.05 g/mol
Exact Mass253.92
IUPAC Name2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane
SMILESCS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C4H6BrF3O2S/c1-11(9,10)2-3(5)4(6,7)8/h3H,2H2,1H3
InChIKeyARQRICUELNQANW-UHFFFAOYSA-N
XLogP1.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.05
LogP ≤ 51.36
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 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane?
The IUPAC name of 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane (CID 64758112) is 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane.
What is the SMILES notation for 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane?
The canonical SMILES for 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane is CS(=O)(=O)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane?
The InChIKey is ARQRICUELNQANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrF3O2S/c1-11(9,10)2-3(5)4(6,7)8/h3H,2H2,1H3.
What are the key properties of 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane?
2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane has a molecular weight of 255.05 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1-trifluoro-3-methylsulfonylpropane is sourced from PubChem (CID 64758112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).