1-fluoro-3-sulfonylpropane

C3H5FO2S — CID 57136227

IUPAC1-fluoro-3-sulfonylpropane
SMILESO=S(=O)=CCCF
InChIInChI=1S/C3H5FO2S/c4-2-1-3-7(5)6/h3H,1-2H2
InChIKeyKETLHYZPOBLSQB-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.03
Rot. Bonds2

About 1-fluoro-3-sulfonylpropane

1-fluoro-3-sulfonylpropane (PubChem CID 57136227) has the molecular formula C3H5FO2S and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-fluoro-3-sulfonylpropane.

Molecular Properties

Compound Name1-fluoro-3-sulfonylpropane
PubChem CID57136227
Molecular FormulaC3H5FO2S
Molecular Weight124.14 g/mol
Exact Mass124.00
IUPAC Name1-fluoro-3-sulfonylpropane
SMILESO=S(=O)=CCCF
InChIInChI=1S/C3H5FO2S/c4-2-1-3-7(5)6/h3H,1-2H2
InChIKeyKETLHYZPOBLSQB-UHFFFAOYSA-N
XLogP0.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-sulfonylpropane?
The IUPAC name of 1-fluoro-3-sulfonylpropane (CID 57136227) is 1-fluoro-3-sulfonylpropane.
What is the SMILES notation for 1-fluoro-3-sulfonylpropane?
The canonical SMILES for 1-fluoro-3-sulfonylpropane is O=S(=O)=CCCF.
What is the InChIKey of 1-fluoro-3-sulfonylpropane?
The InChIKey is KETLHYZPOBLSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5FO2S/c4-2-1-3-7(5)6/h3H,1-2H2.
What are the key properties of 1-fluoro-3-sulfonylpropane?
1-fluoro-3-sulfonylpropane has a molecular weight of 124.14 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-sulfonylpropane is sourced from PubChem (CID 57136227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).