methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate

C9H13F3O4S — CID 107776669

IUPACmethyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O4S/c1-16-7(13)4-8(2-3-8)5-17(14,15)6-9(10,11)12/h2-6H2,1H3
InChIKeyDVGMVJJGKLPBEA-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.31
Rot. Bonds5

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

methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate (PubChem CID 107776669) has the molecular formula C9H13F3O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate
PubChem CID107776669
Molecular FormulaC9H13F3O4S
Molecular Weight274.26 g/mol
Exact Mass274.05
IUPAC Namemethyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O4S/c1-16-7(13)4-8(2-3-8)5-17(14,15)6-9(10,11)12/h2-6H2,1H3
InChIKeyDVGMVJJGKLPBEA-UHFFFAOYSA-N
XLogP1.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
methyl 2-[1-(propylsulfonylmethyl)cyclopropyl]acetate
CID 107776725
methyl 2-[1-[2-(methylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 107778276
methyl 2-[1-[2-(propan-2-ylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 114000474
methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate
CID 107778273
methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate
CID 107776563
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776733
methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate
CID 107778650
methyl 2-[1-[(3,4-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776772
methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776739
methyl 2-[1-(3-ethylsulfanylpropylsulfonylmethyl)cyclopropyl]acetate
CID 107776826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate (CID 107776669) is methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate?
The InChIKey is DVGMVJJGKLPBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4S/c1-16-7(13)4-8(2-3-8)5-17(14,15)6-9(10,11)12/h2-6H2,1H3.
What are the key properties of methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate?
methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate has a molecular weight of 274.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).