1-(trifluoromethylsulfonyl)propane

C4H7F3O2S — CID 54326780

IUPAC1-(trifluoromethylsulfonyl)propane
SMILESCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O2S/c1-2-3-10(8,9)4(5,6)7/h2-3H2,1H3
InChIKeyRCRISPHPHNEDMH-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.33
Rot. Bonds2

About 1-(trifluoromethylsulfonyl)propane

1-(trifluoromethylsulfonyl)propane (PubChem CID 54326780) has the molecular formula C4H7F3O2S and a molecular weight of 176.16 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)propane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)propane
PubChem CID54326780
Molecular FormulaC4H7F3O2S
Molecular Weight176.16 g/mol
Exact Mass176.01
IUPAC Name1-(trifluoromethylsulfonyl)propane
SMILESCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O2S/c1-2-3-10(8,9)4(5,6)7/h2-3H2,1H3
InChIKeyRCRISPHPHNEDMH-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 1-(trifluoromethylsulfonyl)propane?
The IUPAC name of 1-(trifluoromethylsulfonyl)propane (CID 54326780) is 1-(trifluoromethylsulfonyl)propane.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)propane?
The canonical SMILES for 1-(trifluoromethylsulfonyl)propane is CCCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)propane?
The InChIKey is RCRISPHPHNEDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O2S/c1-2-3-10(8,9)4(5,6)7/h2-3H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)propane?
1-(trifluoromethylsulfonyl)propane has a molecular weight of 176.16 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 54326780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).