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

C8H11F3O3S — CID 65442561

IUPAC2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC(F)(F)F)CC1
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)5-15(14)4-7(1-2-7)3-6(12)13/h1-5H2,(H,12,13)
InChIKeyKNDBVHXDMNJDOQ-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.55
Rot. Bonds5

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

2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid (PubChem CID 65442561) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid
PubChem CID65442561
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC(F)(F)F)CC1
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)5-15(14)4-7(1-2-7)3-6(12)13/h1-5H2,(H,12,13)
InChIKeyKNDBVHXDMNJDOQ-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid (CID 65442561) is 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)CC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid?
The InChIKey is KNDBVHXDMNJDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c9-8(10,11)5-15(14)4-7(1-2-7)3-6(12)13/h1-5H2,(H,12,13).
What are the key properties of 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid?
2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid has a molecular weight of 244.23 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).