2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid

C9H16F2O3S — CID 87342457

IUPAC2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)S(=O)CCC(F)F
InChIInChI=1S/C9H16F2O3S/c1-6(2)5-7(9(12)13)15(14)4-3-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyXRBQMSYCKGAECJ-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.89
Rot. Bonds7

About 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid

2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid (PubChem CID 87342457) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid
PubChem CID87342457
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Name2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)S(=O)CCC(F)F
InChIInChI=1S/C9H16F2O3S/c1-6(2)5-7(9(12)13)15(14)4-3-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyXRBQMSYCKGAECJ-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid?
The IUPAC name of 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid (CID 87342457) is 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)S(=O)CCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid?
The InChIKey is XRBQMSYCKGAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-6(2)5-7(9(12)13)15(14)4-3-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid?
2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid has a molecular weight of 242.29 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfinyl)-4-methylpentanoic acid is sourced from PubChem (CID 87342457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).