2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid

C8H12F2O3S — CID 65442558

IUPAC2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC(F)F)CC1
InChIInChI=1S/C8H12F2O3S/c9-6(10)4-14(13)5-8(1-2-8)3-7(11)12/h6H,1-5H2,(H,11,12)
InChIKeyVHIAQRCISFEFFZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.26
Rot. Bonds6

About 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid

2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid (PubChem CID 65442558) has the molecular formula C8H12F2O3S and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid
PubChem CID65442558
Molecular FormulaC8H12F2O3S
Molecular Weight226.24 g/mol
Exact Mass226.05
IUPAC Name2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC(F)F)CC1
InChIInChI=1S/C8H12F2O3S/c9-6(10)4-14(13)5-8(1-2-8)3-7(11)12/h6H,1-5H2,(H,11,12)
InChIKeyVHIAQRCISFEFFZ-UHFFFAOYSA-N
XLogP1.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid (CID 65442558) is 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)CC(F)F)CC1.
What is the InChIKey of 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid?
The InChIKey is VHIAQRCISFEFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3S/c9-6(10)4-14(13)5-8(1-2-8)3-7(11)12/h6H,1-5H2,(H,11,12).
What are the key properties of 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid?
2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid has a molecular weight of 226.24 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethylsulfinylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).