methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate

C8H12F2O4S — CID 107776830

IUPACmethyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H12F2O4S/c1-14-6(11)4-8(2-3-8)5-15(12,13)7(9)10/h7H,2-5H2,1H3
InChIKeyORRUNFDRUCKKLV-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate

methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate (PubChem CID 107776830) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate
PubChem CID107776830
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Namemethyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H12F2O4S/c1-14-6(11)4-8(2-3-8)5-15(12,13)7(9)10/h7H,2-5H2,1H3
InChIKeyORRUNFDRUCKKLV-UHFFFAOYSA-N
XLogP0.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
Methyl 3,3-difluoro-2,2,4-trimethyl-4-methylsulfonylpentanoate
CID 169922758
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 65441338
2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[1-(3,3,3-Trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441935
2-[1-(Difluoromethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442134
2-[1-(Trifluoromethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442917
2-[1-(2,2-Difluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442924
2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443919
2-[1-[2-(Trifluoromethoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
CID 65805257
2-[1-[2-(Trifluoromethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 65805634
Methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate
CID 84801614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate (CID 107776830) is methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)C(F)F)CC1.
What is the InChIKey of methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate?
The InChIKey is ORRUNFDRUCKKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-14-6(11)4-8(2-3-8)5-15(12,13)7(9)10/h7H,2-5H2,1H3.
What are the key properties of methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate?
methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate has a molecular weight of 242.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(difluoromethylsulfonylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).