3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid

C11H15F3O6S — CID 107776553

IUPAC3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid
SMILESCOC(=O)CC1(CS(=O)(=O)CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O6S/c1-20-8(15)4-10(2-3-10)6-21(18,19)5-7(9(16)17)11(12,13)14/h7H,2-6H2,1H3,(H,16,17)
InChIKeyXTIFJFFDHWKAEM-UHFFFAOYSA-N
MW332.30 g/mol
LogP1.01
Rot. Bonds7

About 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid

3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid (PubChem CID 107776553) has the molecular formula C11H15F3O6S and a molecular weight of 332.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid
PubChem CID107776553
Molecular FormulaC11H15F3O6S
Molecular Weight332.30 g/mol
Exact Mass332.05
IUPAC Name3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid
SMILESCOC(=O)CC1(CS(=O)(=O)CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O6S/c1-20-8(15)4-10(2-3-10)6-21(18,19)5-7(9(16)17)11(12,13)14/h7H,2-6H2,1H3,(H,16,17)
InChIKeyXTIFJFFDHWKAEM-UHFFFAOYSA-N
XLogP1.01
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid with MolForge

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Related Compounds

3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 18374666
(2S,3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341066
(2S,3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341067
(3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151055
(3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 88151260
2-Ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid
CID 175185766
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 65441338
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid (CID 107776553) is 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid is COC(=O)CC1(CS(=O)(=O)CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid?
The InChIKey is XTIFJFFDHWKAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O6S/c1-20-8(15)4-10(2-3-10)6-21(18,19)5-7(9(16)17)11(12,13)14/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid?
3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid has a molecular weight of 332.30 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]propanoic acid is sourced from PubChem (CID 107776553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).