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

C8H13F3O4S — CID 59253161

IUPAC2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-7(2,6(12)13)16(14,15)5-3-4-8(9,10)11/h3-5H2,1-2H3,(H,12,13)
InChIKeySTYFTDHREOUWDA-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.61
Rot. Bonds5

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

2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid (PubChem CID 59253161) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
PubChem CID59253161
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-7(2,6(12)13)16(14,15)5-3-4-8(9,10)11/h3-5H2,1-2H3,(H,12,13)
InChIKeySTYFTDHREOUWDA-UHFFFAOYSA-N
XLogP1.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-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-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid (CID 59253161) is 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid is CC(C)(C(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The InChIKey is STYFTDHREOUWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-7(2,6(12)13)16(14,15)5-3-4-8(9,10)11/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid has a molecular weight of 262.25 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoic acid is sourced from PubChem (CID 59253161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).