ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate

C7H11F3O3S — CID 139416351

IUPACethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate
SMILESCCOS(=O)(=O)CC1CC1C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-2-13-14(11,12)4-5-3-6(5)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyHQXRTGWJJRLVNC-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.55
Rot. Bonds4

About ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate

ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate (PubChem CID 139416351) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate.

Molecular Properties

Compound Nameethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate
PubChem CID139416351
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Nameethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate
SMILESCCOS(=O)(=O)CC1CC1C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-2-13-14(11,12)4-5-3-6(5)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyHQXRTGWJJRLVNC-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.55
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 ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate?
The IUPAC name of ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate (CID 139416351) is ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate.
What is the SMILES notation for ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate?
The canonical SMILES for ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate is CCOS(=O)(=O)CC1CC1C(F)(F)F.
What is the InChIKey of ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate?
The InChIKey is HQXRTGWJJRLVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-2-13-14(11,12)4-5-3-6(5)7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate?
ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate has a molecular weight of 232.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate is sourced from PubChem (CID 139416351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).