2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid

C8H13F3O4S — CID 87342340

IUPAC2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid
SMILESCCCC(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-2-3-6(7(12)13)16(14,15)5-4-8(9,10)11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyPTVVHCHOLNTHKZ-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.61
Rot. Bonds6

About 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid

2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid (PubChem CID 87342340) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid
PubChem CID87342340
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid
SMILESCCCC(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-2-3-6(7(12)13)16(14,15)5-4-8(9,10)11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyPTVVHCHOLNTHKZ-UHFFFAOYSA-N
XLogP1.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-(3,3,3-trifluoropropylsulfonyl)pentanoic 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-(3,3,3-trifluoropropylsulfonyl)pentanoic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid (CID 87342340) is 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid is CCCC(C(=O)O)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid?
The InChIKey is PTVVHCHOLNTHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-2-3-6(7(12)13)16(14,15)5-4-8(9,10)11/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid?
2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid has a molecular weight of 262.25 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfonyl)pentanoic acid is sourced from PubChem (CID 87342340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).