2-(3,3-difluoropropylsulfonyl)butanoic acid

C7H12F2O4S — CID 87340925

IUPAC2-(3,3-difluoropropylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCC(F)F
InChIInChI=1S/C7H12F2O4S/c1-2-5(7(10)11)14(12,13)4-3-6(8)9/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyDFEPOQUETWTMOA-UHFFFAOYSA-N
MW230.23 g/mol
LogP0.92
Rot. Bonds6

About 2-(3,3-difluoropropylsulfonyl)butanoic acid

2-(3,3-difluoropropylsulfonyl)butanoic acid (PubChem CID 87340925) has the molecular formula C7H12F2O4S and a molecular weight of 230.23 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfonyl)butanoic acid
PubChem CID87340925
Molecular FormulaC7H12F2O4S
Molecular Weight230.23 g/mol
Exact Mass230.04
IUPAC Name2-(3,3-difluoropropylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCC(F)F
InChIInChI=1S/C7H12F2O4S/c1-2-5(7(10)11)14(12,13)4-3-6(8)9/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyDFEPOQUETWTMOA-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfonyl)butanoic acid?
The IUPAC name of 2-(3,3-difluoropropylsulfonyl)butanoic acid (CID 87340925) is 2-(3,3-difluoropropylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(3,3-difluoropropylsulfonyl)butanoic acid?
The canonical SMILES for 2-(3,3-difluoropropylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)CCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfonyl)butanoic acid?
The InChIKey is DFEPOQUETWTMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4S/c1-2-5(7(10)11)14(12,13)4-3-6(8)9/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(3,3-difluoropropylsulfonyl)butanoic acid?
2-(3,3-difluoropropylsulfonyl)butanoic acid has a molecular weight of 230.23 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfonyl)butanoic acid is sourced from PubChem (CID 87340925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).