2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid

C8H11F5O4S — CID 87316198

IUPAC2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O4S/c1-2-5(6(14)15)18(16,17)4-3-7(9,10)8(11,12)13/h5H,2-4H2,1H3,(H,14,15)
InChIKeyRLUGRHCIQHEVIZ-UHFFFAOYSA-N
MW298.23 g/mol
LogP1.85
Rot. Bonds6

About 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid

2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid (PubChem CID 87316198) has the molecular formula C8H11F5O4S and a molecular weight of 298.23 g/mol. Its IUPAC name is 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid
PubChem CID87316198
Molecular FormulaC8H11F5O4S
Molecular Weight298.23 g/mol
Exact Mass298.03
IUPAC Name2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O4S/c1-2-5(6(14)15)18(16,17)4-3-7(9,10)8(11,12)13/h5H,2-4H2,1H3,(H,14,15)
InChIKeyRLUGRHCIQHEVIZ-UHFFFAOYSA-N
XLogP1.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic 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-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid?
The IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid (CID 87316198) is 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid?
The canonical SMILES for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid?
The InChIKey is RLUGRHCIQHEVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O4S/c1-2-5(6(14)15)18(16,17)4-3-7(9,10)8(11,12)13/h5H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid?
2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid has a molecular weight of 298.23 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)butanoic acid is sourced from PubChem (CID 87316198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).