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

C10H15F3O5S — CID 65441338

IUPAC2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C10H15F3O5S/c11-10(12,13)6-18-3-4-19(16,17)7-9(1-2-9)5-8(14)15/h1-7H2,(H,14,15)
InChIKeyQSJNMVLRMATSPD-UHFFFAOYSA-N
MW304.29 g/mol
LogP1.24
Rot. Bonds8

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

2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65441338) has the molecular formula C10H15F3O5S and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65441338
Molecular FormulaC10H15F3O5S
Molecular Weight304.29 g/mol
Exact Mass304.06
IUPAC Name2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C10H15F3O5S/c11-10(12,13)6-18-3-4-19(16,17)7-9(1-2-9)5-8(14)15/h1-7H2,(H,14,15)
InChIKeyQSJNMVLRMATSPD-UHFFFAOYSA-N
XLogP1.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.24
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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Related Compounds

2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[1-(3,3,3-Trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441935
2-[1-(Difluoromethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442134
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442549
2-[1-(2,2-Difluoroethylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442558
2-[1-(2,2,2-Trifluoroethylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442561
2-[1-(Trifluoromethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442917
2-[1-(2,2-Difluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442924
2-[1-(3,3,3-Trifluoropropylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442956
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443085
2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443086
2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443919

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid (CID 65441338) is 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is QSJNMVLRMATSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5S/c11-10(12,13)6-18-3-4-19(16,17)7-9(1-2-9)5-8(14)15/h1-7H2,(H,14,15).
What are the key properties of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 304.29 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).