2-(trifluoromethylsulfonyl)propane

C4H7F3O2S — CID 22953754

IUPAC2-(trifluoromethylsulfonyl)propane
SMILESCC(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O2S/c1-3(2)10(8,9)4(5,6)7/h3H,1-2H3
InChIKeyUPXMMKAMIKNCSS-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.33
Rot. Bonds1

About 2-(trifluoromethylsulfonyl)propane

2-(trifluoromethylsulfonyl)propane (PubChem CID 22953754) has the molecular formula C4H7F3O2S and a molecular weight of 176.16 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)propane.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)propane
PubChem CID22953754
Molecular FormulaC4H7F3O2S
Molecular Weight176.16 g/mol
Exact Mass176.01
IUPAC Name2-(trifluoromethylsulfonyl)propane
SMILESCC(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O2S/c1-3(2)10(8,9)4(5,6)7/h3H,1-2H3
InChIKeyUPXMMKAMIKNCSS-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)propane?
The IUPAC name of 2-(trifluoromethylsulfonyl)propane (CID 22953754) is 2-(trifluoromethylsulfonyl)propane.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)propane?
The canonical SMILES for 2-(trifluoromethylsulfonyl)propane is CC(C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)propane?
The InChIKey is UPXMMKAMIKNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O2S/c1-3(2)10(8,9)4(5,6)7/h3H,1-2H3.
What are the key properties of 2-(trifluoromethylsulfonyl)propane?
2-(trifluoromethylsulfonyl)propane has a molecular weight of 176.16 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 22953754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).