2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane

C5H8BrF3O2S — CID 64756921

IUPAC2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane
SMILESCCS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C5H8BrF3O2S/c1-2-12(10,11)3-4(6)5(7,8)9/h4H,2-3H2,1H3
InChIKeyAEIUSKBABRZFLU-UHFFFAOYSA-N
MW269.08 g/mol
LogP1.75
Rot. Bonds3

About 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane

2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane (PubChem CID 64756921) has the molecular formula C5H8BrF3O2S and a molecular weight of 269.08 g/mol. Its IUPAC name is 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane.

Molecular Properties

Compound Name2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane
PubChem CID64756921
Molecular FormulaC5H8BrF3O2S
Molecular Weight269.08 g/mol
Exact Mass267.94
IUPAC Name2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane
SMILESCCS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C5H8BrF3O2S/c1-2-12(10,11)3-4(6)5(7,8)9/h4H,2-3H2,1H3
InChIKeyAEIUSKBABRZFLU-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 51.75
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-3-ethylsulfonyl-1,1,1-trifluoropropane?
The IUPAC name of 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane (CID 64756921) is 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane.
What is the SMILES notation for 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane?
The canonical SMILES for 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane is CCS(=O)(=O)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane?
The InChIKey is AEIUSKBABRZFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3O2S/c1-2-12(10,11)3-4(6)5(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane?
2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane has a molecular weight of 269.08 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethylsulfonyl-1,1,1-trifluoropropane is sourced from PubChem (CID 64756921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).