propylsulfonyl 2,2,2-trifluoroacetate

C5H7F3O4S — CID 87128776

IUPACpropylsulfonyl 2,2,2-trifluoroacetate
SMILESCCCS(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-2-3-13(10,11)12-4(9)5(6,7)8/h2-3H2,1H3
InChIKeySXBCGGYINVAVOU-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.83
Rot. Bonds3

About propylsulfonyl 2,2,2-trifluoroacetate

propylsulfonyl 2,2,2-trifluoroacetate (PubChem CID 87128776) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is propylsulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepropylsulfonyl 2,2,2-trifluoroacetate
PubChem CID87128776
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Namepropylsulfonyl 2,2,2-trifluoroacetate
SMILESCCCS(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-2-3-13(10,11)12-4(9)5(6,7)8/h2-3H2,1H3
InChIKeySXBCGGYINVAVOU-UHFFFAOYSA-N
XLogP0.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.83
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 2-trifluoromethanesulfonylacetate
CID 75481197
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
2,2,2-Trifluoroethylsulfonyl 2,2,2-trifluoroacetate
CID 87128465
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
(Propylsulfonylamino) 2,2,2-trifluoroacetate
CID 87812649
Heptan-2-ylsulfonyl 2,2,2-trifluoroacetate
CID 88345113

Frequently Asked Questions

What is the IUPAC name of propylsulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of propylsulfonyl 2,2,2-trifluoroacetate (CID 87128776) is propylsulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for propylsulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for propylsulfonyl 2,2,2-trifluoroacetate is CCCS(=O)(=O)OC(=O)C(F)(F)F.
What is the InChIKey of propylsulfonyl 2,2,2-trifluoroacetate?
The InChIKey is SXBCGGYINVAVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c1-2-3-13(10,11)12-4(9)5(6,7)8/h2-3H2,1H3.
What are the key properties of propylsulfonyl 2,2,2-trifluoroacetate?
propylsulfonyl 2,2,2-trifluoroacetate has a molecular weight of 220.17 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propylsulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87128776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).