1-bromo-3-(trifluoromethylsulfonyl)propane

C4H6BrF3O2S — CID 87201456

IUPAC1-bromo-3-(trifluoromethylsulfonyl)propane
SMILESO=S(=O)(CCCBr)C(F)(F)F
InChIInChI=1S/C4H6BrF3O2S/c5-2-1-3-11(9,10)4(6,7)8/h1-3H2
InChIKeyZLQWWDDHVSCFRW-UHFFFAOYSA-N
MW255.05 g/mol
LogP1.71
Rot. Bonds3

About 1-bromo-3-(trifluoromethylsulfonyl)propane

1-bromo-3-(trifluoromethylsulfonyl)propane (PubChem CID 87201456) has the molecular formula C4H6BrF3O2S and a molecular weight of 255.05 g/mol. Its IUPAC name is 1-bromo-3-(trifluoromethylsulfonyl)propane.

Molecular Properties

Compound Name1-bromo-3-(trifluoromethylsulfonyl)propane
PubChem CID87201456
Molecular FormulaC4H6BrF3O2S
Molecular Weight255.05 g/mol
Exact Mass253.92
IUPAC Name1-bromo-3-(trifluoromethylsulfonyl)propane
SMILESO=S(=O)(CCCBr)C(F)(F)F
InChIInChI=1S/C4H6BrF3O2S/c5-2-1-3-11(9,10)4(6,7)8/h1-3H2
InChIKeyZLQWWDDHVSCFRW-UHFFFAOYSA-N
XLogP1.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.05
LogP ≤ 51.71
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-3-(trifluoromethylsulfonyl)propane?
The IUPAC name of 1-bromo-3-(trifluoromethylsulfonyl)propane (CID 87201456) is 1-bromo-3-(trifluoromethylsulfonyl)propane.
What is the SMILES notation for 1-bromo-3-(trifluoromethylsulfonyl)propane?
The canonical SMILES for 1-bromo-3-(trifluoromethylsulfonyl)propane is O=S(=O)(CCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-3-(trifluoromethylsulfonyl)propane?
The InChIKey is ZLQWWDDHVSCFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrF3O2S/c5-2-1-3-11(9,10)4(6,7)8/h1-3H2.
What are the key properties of 1-bromo-3-(trifluoromethylsulfonyl)propane?
1-bromo-3-(trifluoromethylsulfonyl)propane has a molecular weight of 255.05 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 87201456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).