[1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate

C6H9F3O3S — CID 86649942

IUPAC[1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(C(F)(F)F)CC1
InChIInChI=1S/C6H9F3O3S/c1-13(10,11)12-4-5(2-3-5)6(7,8)9/h2-4H2,1H3
InChIKeyTUFQPWHECWZNKA-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.31
Rot. Bonds3

About [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate

[1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate (PubChem CID 86649942) has the molecular formula C6H9F3O3S and a molecular weight of 218.20 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate
PubChem CID86649942
Molecular FormulaC6H9F3O3S
Molecular Weight218.20 g/mol
Exact Mass218.02
IUPAC Name[1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(C(F)(F)F)CC1
InChIInChI=1S/C6H9F3O3S/c1-13(10,11)12-4-5(2-3-5)6(7,8)9/h2-4H2,1H3
InChIKeyTUFQPWHECWZNKA-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
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 [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate?
The IUPAC name of [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate (CID 86649942) is [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate?
The canonical SMILES for [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate is CS(=O)(=O)OCC1(C(F)(F)F)CC1.
What is the InChIKey of [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate?
The InChIKey is TUFQPWHECWZNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3S/c1-13(10,11)12-4-5(2-3-5)6(7,8)9/h2-4H2,1H3.
What are the key properties of [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate?
[1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate has a molecular weight of 218.20 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 86649942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).