2-(4,4,4-trifluorobutylsulfonyl)propanoic acid

C7H11F3O4S — CID 90810878

IUPAC2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-5(6(11)12)15(13,14)4-2-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyVCXQWJPTVSWXLO-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.22
Rot. Bonds5

About 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid

2-(4,4,4-trifluorobutylsulfonyl)propanoic acid (PubChem CID 90810878) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
PubChem CID90810878
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-5(6(11)12)15(13,14)4-2-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyVCXQWJPTVSWXLO-UHFFFAOYSA-N
XLogP1.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid (CID 90810878) is 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The InChIKey is VCXQWJPTVSWXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-5(6(11)12)15(13,14)4-2-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
2-(4,4,4-trifluorobutylsulfonyl)propanoic acid has a molecular weight of 248.22 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonyl)propanoic acid is sourced from PubChem (CID 90810878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).