2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid

C11H17F3O5S — CID 65443919

IUPAC2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O5S/c12-11(13,14)7-19-4-1-5-20(17,18)8-10(2-3-10)6-9(15)16/h1-8H2,(H,15,16)
InChIKeyUSIXQMHRGIAASM-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.63
Rot. Bonds9

About 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid

2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65443919) has the molecular formula C11H17F3O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65443919
Molecular FormulaC11H17F3O5S
Molecular Weight318.31 g/mol
Exact Mass318.07
IUPAC Name2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O5S/c12-11(13,14)7-19-4-1-5-20(17,18)8-10(2-3-10)6-9(15)16/h1-8H2,(H,15,16)
InChIKeyUSIXQMHRGIAASM-UHFFFAOYSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid (CID 65443919) is 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)CCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is USIXQMHRGIAASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O5S/c12-11(13,14)7-19-4-1-5-20(17,18)8-10(2-3-10)6-9(15)16/h1-8H2,(H,15,16).
What are the key properties of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 318.31 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).