trifluoromethyl 2-cyclopropylethanesulfonate

C6H9F3O3S — CID 175365290

IUPACtrifluoromethyl 2-cyclopropylethanesulfonate
SMILESO=S(=O)(CCC1CC1)OC(F)(F)F
InChIInChI=1S/C6H9F3O3S/c7-6(8,9)12-13(10,11)4-3-5-1-2-5/h5H,1-4H2
InChIKeyOHFZKEQQJUQLHI-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.65
Rot. Bonds4

About trifluoromethyl 2-cyclopropylethanesulfonate

trifluoromethyl 2-cyclopropylethanesulfonate (PubChem CID 175365290) has the molecular formula C6H9F3O3S and a molecular weight of 218.20 g/mol. Its IUPAC name is trifluoromethyl 2-cyclopropylethanesulfonate.

Molecular Properties

Compound Nametrifluoromethyl 2-cyclopropylethanesulfonate
PubChem CID175365290
Molecular FormulaC6H9F3O3S
Molecular Weight218.20 g/mol
Exact Mass218.02
IUPAC Nametrifluoromethyl 2-cyclopropylethanesulfonate
SMILESO=S(=O)(CCC1CC1)OC(F)(F)F
InChIInChI=1S/C6H9F3O3S/c7-6(8,9)12-13(10,11)4-3-5-1-2-5/h5H,1-4H2
InChIKeyOHFZKEQQJUQLHI-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.65
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 trifluoromethyl 2-cyclopropylethanesulfonate?
The IUPAC name of trifluoromethyl 2-cyclopropylethanesulfonate (CID 175365290) is trifluoromethyl 2-cyclopropylethanesulfonate.
What is the SMILES notation for trifluoromethyl 2-cyclopropylethanesulfonate?
The canonical SMILES for trifluoromethyl 2-cyclopropylethanesulfonate is O=S(=O)(CCC1CC1)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 2-cyclopropylethanesulfonate?
The InChIKey is OHFZKEQQJUQLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3S/c7-6(8,9)12-13(10,11)4-3-5-1-2-5/h5H,1-4H2.
What are the key properties of trifluoromethyl 2-cyclopropylethanesulfonate?
trifluoromethyl 2-cyclopropylethanesulfonate has a molecular weight of 218.20 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-cyclopropylethanesulfonate is sourced from PubChem (CID 175365290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).