1,1,1-trifluoro-3-methylsulfonylpropane

C4H7F3O2S — CID 71356948

IUPAC1,1,1-trifluoro-3-methylsulfonylpropane
SMILESCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C4H7F3O2S/c1-10(8,9)3-2-4(5,6)7/h2-3H2,1H3
InChIKeyNVMVJZJOQIFDNK-UHFFFAOYSA-N
MW176.16 g/mol
LogP0.98
Rot. Bonds2

About 1,1,1-trifluoro-3-methylsulfonylpropane

1,1,1-trifluoro-3-methylsulfonylpropane (PubChem CID 71356948) has the molecular formula C4H7F3O2S and a molecular weight of 176.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methylsulfonylpropane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methylsulfonylpropane
PubChem CID71356948
Molecular FormulaC4H7F3O2S
Molecular Weight176.16 g/mol
Exact Mass176.01
IUPAC Name1,1,1-trifluoro-3-methylsulfonylpropane
SMILESCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C4H7F3O2S/c1-10(8,9)3-2-4(5,6)7/h2-3H2,1H3
InChIKeyNVMVJZJOQIFDNK-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methylsulfonylpropane?
The IUPAC name of 1,1,1-trifluoro-3-methylsulfonylpropane (CID 71356948) is 1,1,1-trifluoro-3-methylsulfonylpropane.
What is the SMILES notation for 1,1,1-trifluoro-3-methylsulfonylpropane?
The canonical SMILES for 1,1,1-trifluoro-3-methylsulfonylpropane is CS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methylsulfonylpropane?
The InChIKey is NVMVJZJOQIFDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O2S/c1-10(8,9)3-2-4(5,6)7/h2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-methylsulfonylpropane?
1,1,1-trifluoro-3-methylsulfonylpropane has a molecular weight of 176.16 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methylsulfonylpropane is sourced from PubChem (CID 71356948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).