(3-oxo-2-phenylbutyl) trifluoromethanesulfonate

C11H11F3O4S — CID 101332296

IUPAC(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
SMILESCC(=O)C(COS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O4S/c1-8(15)10(9-5-3-2-4-6-9)7-18-19(16,17)11(12,13)14/h2-6,10H,7H2,1H3
InChIKeyMTSBBRRCAMTARH-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.23
Rot. Bonds5

About (3-oxo-2-phenylbutyl) trifluoromethanesulfonate

(3-oxo-2-phenylbutyl) trifluoromethanesulfonate (PubChem CID 101332296) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is (3-oxo-2-phenylbutyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
PubChem CID101332296
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
SMILESCC(=O)C(COS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O4S/c1-8(15)10(9-5-3-2-4-6-9)7-18-19(16,17)11(12,13)14/h2-6,10H,7H2,1H3
InChIKeyMTSBBRRCAMTARH-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.23
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-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
4-oxo-3-phenylpentanoate
CID 78435368
[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
CID 101362518
(2R,3R)-2,3-difluoro-2-methyl-3-phenylpropanamide
CID 155931604
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
(3R)-4-(4-fluorophenyl)-3-phenylbutan-2-one
CID 129364574
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-phenylbutyl) trifluoromethanesulfonate?
The IUPAC name of (3-oxo-2-phenylbutyl) trifluoromethanesulfonate (CID 101332296) is (3-oxo-2-phenylbutyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-oxo-2-phenylbutyl) trifluoromethanesulfonate?
The canonical SMILES for (3-oxo-2-phenylbutyl) trifluoromethanesulfonate is CC(=O)C(COS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3-oxo-2-phenylbutyl) trifluoromethanesulfonate?
The InChIKey is MTSBBRRCAMTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S/c1-8(15)10(9-5-3-2-4-6-9)7-18-19(16,17)11(12,13)14/h2-6,10H,7H2,1H3.
What are the key properties of (3-oxo-2-phenylbutyl) trifluoromethanesulfonate?
(3-oxo-2-phenylbutyl) trifluoromethanesulfonate has a molecular weight of 296.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-phenylbutyl) trifluoromethanesulfonate is sourced from PubChem (CID 101332296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).