2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane

C6H10BrF3O2S — CID 64757316

IUPAC2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane
SMILESCCCS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C6H10BrF3O2S/c1-2-3-13(11,12)4-5(7)6(8,9)10/h5H,2-4H2,1H3
InChIKeyAAQILGFQJKZYLS-UHFFFAOYSA-N
MW283.11 g/mol
LogP2.14
Rot. Bonds4

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

2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane (PubChem CID 64757316) has the molecular formula C6H10BrF3O2S and a molecular weight of 283.11 g/mol. Its IUPAC name is 2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane.

Molecular Properties

Compound Name2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane
PubChem CID64757316
Molecular FormulaC6H10BrF3O2S
Molecular Weight283.11 g/mol
Exact Mass281.95
IUPAC Name2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane
SMILESCCCS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C6H10BrF3O2S/c1-2-3-13(11,12)4-5(7)6(8,9)10/h5H,2-4H2,1H3
InChIKeyAAQILGFQJKZYLS-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 52.14
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-propylsulfonylpropane?
The IUPAC name of 2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane (CID 64757316) is 2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane.
What is the SMILES notation for 2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane?
The canonical SMILES for 2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane is CCCS(=O)(=O)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane?
The InChIKey is AAQILGFQJKZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF3O2S/c1-2-3-13(11,12)4-5(7)6(8,9)10/h5H,2-4H2,1H3.
What are the key properties of 2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane?
2-bromo-1,1,1-trifluoro-3-propylsulfonylpropane has a molecular weight of 283.11 g/mol, XLogP of 2.14, 4 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-propylsulfonylpropane is sourced from PubChem (CID 64757316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).