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

C9H13F3O5S — CID 106704918

IUPAC2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)4-17-6-18(15,16)5-8(1-2-8)3-7(13)14/h1-6H2,(H,13,14)
InChIKeyRPRBXRPTPDNDBW-UHFFFAOYSA-N
MW290.26 g/mol
LogP1.19
Rot. Bonds7

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

2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 106704918) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID106704918
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Name2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)4-17-6-18(15,16)5-8(1-2-8)3-7(13)14/h1-6H2,(H,13,14)
InChIKeyRPRBXRPTPDNDBW-UHFFFAOYSA-N
XLogP1.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid (CID 106704918) is 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is RPRBXRPTPDNDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c10-9(11,12)4-17-6-18(15,16)5-8(1-2-8)3-7(13)14/h1-6H2,(H,13,14).
What are the key properties of 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 290.26 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethoxymethylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 106704918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).