3,3,3-trifluoropropylsulfinyl 4-methylpentanoate

C9H15F3O3S — CID 87340451

IUPAC3,3,3-trifluoropropylsulfinyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OS(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-7(2)3-4-8(13)15-16(14)6-5-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeySWLKQUMVSSNXLY-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.58
Rot. Bonds6

About 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate

3,3,3-trifluoropropylsulfinyl 4-methylpentanoate (PubChem CID 87340451) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropylsulfinyl 4-methylpentanoate
PubChem CID87340451
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Name3,3,3-trifluoropropylsulfinyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OS(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-7(2)3-4-8(13)15-16(14)6-5-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeySWLKQUMVSSNXLY-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate 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 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate?
The IUPAC name of 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate (CID 87340451) is 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate.
What is the SMILES notation for 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate?
The canonical SMILES for 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate is CC(C)CCC(=O)OS(=O)CCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate?
The InChIKey is SWLKQUMVSSNXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-7(2)3-4-8(13)15-16(14)6-5-9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate?
3,3,3-trifluoropropylsulfinyl 4-methylpentanoate has a molecular weight of 260.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylsulfinyl 4-methylpentanoate is sourced from PubChem (CID 87340451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).