3,3,3-trifluoropropyl ethanesulfonate

C5H9F3O3S — CID 87623519

IUPAC3,3,3-trifluoropropyl ethanesulfonate
SMILESCCS(=O)(=O)OCCC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-2-12(9,10)11-4-3-5(6,7)8/h2-4H2,1H3
InChIKeyMLGPWVPUVXPTQC-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.31
Rot. Bonds4

About 3,3,3-trifluoropropyl ethanesulfonate

3,3,3-trifluoropropyl ethanesulfonate (PubChem CID 87623519) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl ethanesulfonate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl ethanesulfonate
PubChem CID87623519
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Name3,3,3-trifluoropropyl ethanesulfonate
SMILESCCS(=O)(=O)OCCC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-2-12(9,10)11-4-3-5(6,7)8/h2-4H2,1H3
InChIKeyMLGPWVPUVXPTQC-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 51.31
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 ethanesulfonate?
The IUPAC name of 3,3,3-trifluoropropyl ethanesulfonate (CID 87623519) is 3,3,3-trifluoropropyl ethanesulfonate.
What is the SMILES notation for 3,3,3-trifluoropropyl ethanesulfonate?
The canonical SMILES for 3,3,3-trifluoropropyl ethanesulfonate is CCS(=O)(=O)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl ethanesulfonate?
The InChIKey is MLGPWVPUVXPTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-2-12(9,10)11-4-3-5(6,7)8/h2-4H2,1H3.
What are the key properties of 3,3,3-trifluoropropyl ethanesulfonate?
3,3,3-trifluoropropyl ethanesulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl ethanesulfonate is sourced from PubChem (CID 87623519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).