3-(3-fluoropropylsulfonyl)butanoic acid

C7H13FO4S — CID 81106101

IUPAC3-(3-fluoropropylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCCF
InChIInChI=1S/C7H13FO4S/c1-6(5-7(9)10)13(11,12)4-2-3-8/h6H,2-5H2,1H3,(H,9,10)
InChIKeyDTJJGGLNDKTOEM-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.62
Rot. Bonds6

About 3-(3-fluoropropylsulfonyl)butanoic acid

3-(3-fluoropropylsulfonyl)butanoic acid (PubChem CID 81106101) has the molecular formula C7H13FO4S and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-(3-fluoropropylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-(3-fluoropropylsulfonyl)butanoic acid
PubChem CID81106101
Molecular FormulaC7H13FO4S
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name3-(3-fluoropropylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCCF
InChIInChI=1S/C7H13FO4S/c1-6(5-7(9)10)13(11,12)4-2-3-8/h6H,2-5H2,1H3,(H,9,10)
InChIKeyDTJJGGLNDKTOEM-UHFFFAOYSA-N
XLogP0.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropylsulfonyl)butanoic acid?
The IUPAC name of 3-(3-fluoropropylsulfonyl)butanoic acid (CID 81106101) is 3-(3-fluoropropylsulfonyl)butanoic acid.
What is the SMILES notation for 3-(3-fluoropropylsulfonyl)butanoic acid?
The canonical SMILES for 3-(3-fluoropropylsulfonyl)butanoic acid is CC(CC(=O)O)S(=O)(=O)CCCF.
What is the InChIKey of 3-(3-fluoropropylsulfonyl)butanoic acid?
The InChIKey is DTJJGGLNDKTOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO4S/c1-6(5-7(9)10)13(11,12)4-2-3-8/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-(3-fluoropropylsulfonyl)butanoic acid?
3-(3-fluoropropylsulfonyl)butanoic acid has a molecular weight of 212.24 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropylsulfonyl)butanoic acid is sourced from PubChem (CID 81106101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).