methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate

C11H17F3O4S — CID 107776745

IUPACmethyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O4S/c1-18-9(15)7-10(4-5-10)8-19(16,17)6-2-3-11(12,13)14/h2-8H2,1H3
InChIKeyONAWUNGBUMLASG-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.09
Rot. Bonds7

About methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate

methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate (PubChem CID 107776745) has the molecular formula C11H17F3O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate
PubChem CID107776745
Molecular FormulaC11H17F3O4S
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Namemethyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O4S/c1-18-9(15)7-10(4-5-10)8-19(16,17)6-2-3-11(12,13)14/h2-8H2,1H3
InChIKeyONAWUNGBUMLASG-UHFFFAOYSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate (CID 107776745) is methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate?
The InChIKey is ONAWUNGBUMLASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4S/c1-18-9(15)7-10(4-5-10)8-19(16,17)6-2-3-11(12,13)14/h2-8H2,1H3.
What are the key properties of methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate?
methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate has a molecular weight of 302.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4,4,4-trifluorobutylsulfonylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).