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

C9H14F2O4S — CID 107776697

IUPACmethyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(F)F)CC1
InChIInChI=1S/C9H14F2O4S/c1-15-8(12)4-9(2-3-9)6-16(13,14)5-7(10)11/h7H,2-6H2,1H3
InChIKeyNICUKSUNRIXPDF-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.01
Rot. Bonds6

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

methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate (PubChem CID 107776697) has the molecular formula C9H14F2O4S and a molecular weight of 256.27 g/mol. Its IUPAC name is methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate
PubChem CID107776697
Molecular FormulaC9H14F2O4S
Molecular Weight256.27 g/mol
Exact Mass256.06
IUPAC Namemethyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(F)F)CC1
InChIInChI=1S/C9H14F2O4S/c1-15-8(12)4-9(2-3-9)6-16(13,14)5-7(10)11/h7H,2-6H2,1H3
InChIKeyNICUKSUNRIXPDF-UHFFFAOYSA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate (CID 107776697) is methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)CC(F)F)CC1.
What is the InChIKey of methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate?
The InChIKey is NICUKSUNRIXPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4S/c1-15-8(12)4-9(2-3-9)6-16(13,14)5-7(10)11/h7H,2-6H2,1H3.
What are the key properties of methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate?
methyl 2-[1-(2,2-difluoroethylsulfonylmethyl)cyclopropyl]acetate has a molecular weight of 256.27 g/mol, XLogP of 1.01, 6 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-difluoroethylsulfonylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).