3,3,3-trifluoropropylsulfonyl propanoate

C6H9F3O4S — CID 91387855

IUPAC3,3,3-trifluoropropylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-2-5(10)13-14(11,12)4-3-6(7,8)9/h2-4H2,1H3
InChIKeyBUOCGMXZNKLEOK-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.22
Rot. Bonds4

About 3,3,3-trifluoropropylsulfonyl propanoate

3,3,3-trifluoropropylsulfonyl propanoate (PubChem CID 91387855) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is 3,3,3-trifluoropropylsulfonyl propanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropylsulfonyl propanoate
PubChem CID91387855
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name3,3,3-trifluoropropylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-2-5(10)13-14(11,12)4-3-6(7,8)9/h2-4H2,1H3
InChIKeyBUOCGMXZNKLEOK-UHFFFAOYSA-N
XLogP1.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.22
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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Related Compounds

Methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate
CID 13110114
Butylsulfonyl 2,2,2-trifluoroacetate
CID 12499899
1,1,2-Trifluoro-3-methoxy-3-oxopropane-1-sulfonate
CID 58422515
Ethylsulfonyl 2,2,2-trifluoroacetate
CID 59305641
2,2-Difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid
CID 87128585
Propylsulfonyl 2,2,2-trifluoroacetate
CID 87128776
2,2,2-Trifluoroethylsulfonyl acetate
CID 87128780
3,3,3-Trifluoropropylsulfonyl acetate
CID 87529734
3,3,4,4,5,5,5-Heptafluoropentylsulfonyl acetate
CID 87705342
3,3,4,4,4-Pentafluorobutylsulfonyl acetate
CID 87705662
ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate
CID 87767331
2-(Trifluoromethylsulfonyl)propanoic acid ethyl ester
CID 87768058

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropylsulfonyl propanoate?
The IUPAC name of 3,3,3-trifluoropropylsulfonyl propanoate (CID 91387855) is 3,3,3-trifluoropropylsulfonyl propanoate.
What is the SMILES notation for 3,3,3-trifluoropropylsulfonyl propanoate?
The canonical SMILES for 3,3,3-trifluoropropylsulfonyl propanoate is CCC(=O)OS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropylsulfonyl propanoate?
The InChIKey is BUOCGMXZNKLEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-2-5(10)13-14(11,12)4-3-6(7,8)9/h2-4H2,1H3.
What are the key properties of 3,3,3-trifluoropropylsulfonyl propanoate?
3,3,3-trifluoropropylsulfonyl propanoate has a molecular weight of 234.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylsulfonyl propanoate is sourced from PubChem (CID 91387855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).