3-fluoropropylsulfonyl propanoate

C6H11FO4S — CID 174648451

IUPAC3-fluoropropylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C6H11FO4S/c1-2-6(8)11-12(9,10)5-3-4-7/h2-5H2,1H3
InChIKeyVJYUYOOSVCHVDC-UHFFFAOYSA-N
MW198.21 g/mol
LogP0.63
Rot. Bonds5

About 3-fluoropropylsulfonyl propanoate

3-fluoropropylsulfonyl propanoate (PubChem CID 174648451) has the molecular formula C6H11FO4S and a molecular weight of 198.21 g/mol. Its IUPAC name is 3-fluoropropylsulfonyl propanoate.

Molecular Properties

Compound Name3-fluoropropylsulfonyl propanoate
PubChem CID174648451
Molecular FormulaC6H11FO4S
Molecular Weight198.21 g/mol
Exact Mass198.04
IUPAC Name3-fluoropropylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C6H11FO4S/c1-2-6(8)11-12(9,10)5-3-4-7/h2-5H2,1H3
InChIKeyVJYUYOOSVCHVDC-UHFFFAOYSA-N
XLogP0.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropylsulfonyl propanoate?
The IUPAC name of 3-fluoropropylsulfonyl propanoate (CID 174648451) is 3-fluoropropylsulfonyl propanoate.
What is the SMILES notation for 3-fluoropropylsulfonyl propanoate?
The canonical SMILES for 3-fluoropropylsulfonyl propanoate is CCC(=O)OS(=O)(=O)CCCF.
What is the InChIKey of 3-fluoropropylsulfonyl propanoate?
The InChIKey is VJYUYOOSVCHVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO4S/c1-2-6(8)11-12(9,10)5-3-4-7/h2-5H2,1H3.
What are the key properties of 3-fluoropropylsulfonyl propanoate?
3-fluoropropylsulfonyl propanoate has a molecular weight of 198.21 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfonyl propanoate is sourced from PubChem (CID 174648451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).