methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate

C6H9F3O3S — CID 174208678

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

About methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate

methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate (PubChem CID 174208678) has the molecular formula C6H9F3O3S and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate
PubChem CID174208678
Molecular FormulaC6H9F3O3S
Molecular Weight218.20 g/mol
Exact Mass218.02
IUPAC Namemethyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate
SMILESCOS(=O)(=O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C6H9F3O3S/c1-12-13(10,11)4-5(2-3-5)6(7,8)9/h2-4H2,1H3
InChIKeyHMGMYMLLGSZPHM-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'}

Analyze methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-Difluoro-1-methylcyclopropyl)methanesulfonyl chloride
CID 122163796
Methyl (2,2-difluorocyclopropyl)methanesulfonate
CID 88438646
2,2-Dimethylpropyl 2,2,2-trifluoroethanesulfonate
CID 102532793
Ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate
CID 139416351
Methyl (1-fluorocyclopropyl)methanesulfonate
CID 141706343
Trifluoromethyl 2-cyclopropylethanesulfonate
CID 175365290
Methyl [1-(fluoromethyl)cyclopropyl]methanesulfonate
CID 175517541
[(1R)-2,2-difluoro-1-methylcyclopropyl]methanesulfonyl chloride
CID 124298489
[(1S)-2,2-difluoro-1-methylcyclopropyl]methanesulfonyl chloride
CID 124298490
(2,2-Difluoro-1-methylcyclopropyl)methanesulfonamide
CID 155982297
(2,2-Difluoro-1-methylcyclopropyl)methanesulfonyl fluoride
CID 165459368
(2,2-Difluoro-1-methylcyclopropyl)methanesulfinic acid
CID 165863571

Frequently Asked Questions

What is the IUPAC name of methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate?
The IUPAC name of methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate (CID 174208678) is methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate.
What is the SMILES notation for methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate?
The canonical SMILES for methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate is COS(=O)(=O)CC1(C(F)(F)F)CC1.
What is the InChIKey of methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate?
The InChIKey is HMGMYMLLGSZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3S/c1-12-13(10,11)4-5(2-3-5)6(7,8)9/h2-4H2,1H3.
What are the key properties of methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate?
methyl [1-(trifluoromethyl)cyclopropyl]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 methyl [1-(trifluoromethyl)cyclopropyl]methanesulfonate is sourced from PubChem (CID 174208678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).