3,3,3-trifluoropropyl methanesulfonate

C4H7F3O3S — CID 25210501

IUPAC3,3,3-trifluoropropyl methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-11(8,9)10-3-2-4(5,6)7/h2-3H2,1H3
InChIKeyLKXPDOQKELOUCP-UHFFFAOYSA-N
MW192.16 g/mol
LogP0.92
Rot. Bonds3

About 3,3,3-trifluoropropyl methanesulfonate

3,3,3-trifluoropropyl methanesulfonate (PubChem CID 25210501) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl methanesulfonate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl methanesulfonate
PubChem CID25210501
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Name3,3,3-trifluoropropyl methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-11(8,9)10-3-2-4(5,6)7/h2-3H2,1H3
InChIKeyLKXPDOQKELOUCP-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl methanesulfonate?
The IUPAC name of 3,3,3-trifluoropropyl methanesulfonate (CID 25210501) is 3,3,3-trifluoropropyl methanesulfonate.
What is the SMILES notation for 3,3,3-trifluoropropyl methanesulfonate?
The canonical SMILES for 3,3,3-trifluoropropyl methanesulfonate is CS(=O)(=O)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl methanesulfonate?
The InChIKey is LKXPDOQKELOUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c1-11(8,9)10-3-2-4(5,6)7/h2-3H2,1H3.
What are the key properties of 3,3,3-trifluoropropyl methanesulfonate?
3,3,3-trifluoropropyl methanesulfonate has a molecular weight of 192.16 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl methanesulfonate is sourced from PubChem (CID 25210501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).