(2-propanoylphenyl) trifluoromethanesulfonate

C10H9F3O4S — CID 11448916

IUPAC(2-propanoylphenyl) trifluoromethanesulfonate
SMILESCCC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c1-2-8(14)7-5-3-4-6-9(7)17-18(15,16)10(11,12)13/h3-6H,2H2,1H3
InChIKeyZGLRFEATIYLONZ-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.51
Rot. Bonds4

About (2-propanoylphenyl) trifluoromethanesulfonate

(2-propanoylphenyl) trifluoromethanesulfonate (PubChem CID 11448916) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is (2-propanoylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-propanoylphenyl) trifluoromethanesulfonate
PubChem CID11448916
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name(2-propanoylphenyl) trifluoromethanesulfonate
SMILESCCC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c1-2-8(14)7-5-3-4-6-9(7)17-18(15,16)10(11,12)13/h3-6H,2H2,1H3
InChIKeyZGLRFEATIYLONZ-UHFFFAOYSA-N
XLogP2.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-propanoylquinolin-4-yl) trifluoromethanesulfonate
CID 126648425
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
(2-propanoylphenyl) 3-fluorobenzenesulfonate
CID 18170869
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
1-[2-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 60921638
[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate
CID 91518580
(2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate
CID 18190579
1-[2-(methoxymethoxy)phenyl]propan-1-one
CID 15053855
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
1-[3-methoxy-2-(trifluoromethyl)phenyl]propan-1-one
CID 134627051
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170

Frequently Asked Questions

What is the IUPAC name of (2-propanoylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-propanoylphenyl) trifluoromethanesulfonate (CID 11448916) is (2-propanoylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-propanoylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-propanoylphenyl) trifluoromethanesulfonate is CCC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-propanoylphenyl) trifluoromethanesulfonate?
The InChIKey is ZGLRFEATIYLONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-2-8(14)7-5-3-4-6-9(7)17-18(15,16)10(11,12)13/h3-6H,2H2,1H3.
What are the key properties of (2-propanoylphenyl) trifluoromethanesulfonate?
(2-propanoylphenyl) trifluoromethanesulfonate has a molecular weight of 282.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11448916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).