3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid

C9H15F3O5S — CID 105354506

IUPAC3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3O5S/c1-6(2)7(8(13)14)18(15,16)4-3-17-5-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyWQLFXJQLSQBIAB-UHFFFAOYSA-N
MW292.28 g/mol
LogP1.09
Rot. Bonds7

About 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid

3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid (PubChem CID 105354506) has the molecular formula C9H15F3O5S and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid
PubChem CID105354506
Molecular FormulaC9H15F3O5S
Molecular Weight292.28 g/mol
Exact Mass292.06
IUPAC Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3O5S/c1-6(2)7(8(13)14)18(15,16)4-3-17-5-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyWQLFXJQLSQBIAB-UHFFFAOYSA-N
XLogP1.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.09
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 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid (CID 105354506) is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid?
The InChIKey is WQLFXJQLSQBIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O5S/c1-6(2)7(8(13)14)18(15,16)4-3-17-5-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid?
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid has a molecular weight of 292.28 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid is sourced from PubChem (CID 105354506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).