(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate

C17H14F2O5S — CID 16577929

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H14F2O5S/c1-11(15(20)12-5-3-2-4-6-12)24-16(21)13-7-9-14(10-8-13)25(22,23)17(18)19/h2-11,17H,1H3
InChIKeyVYRVLKSMJRFEAY-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.11
Rot. Bonds6

About (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate

(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16577929) has the molecular formula C17H14F2O5S and a molecular weight of 368.36 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
PubChem CID16577929
Molecular FormulaC17H14F2O5S
Molecular Weight368.36 g/mol
Exact Mass368.05
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H14F2O5S/c1-11(15(20)12-5-3-2-4-6-12)24-16(21)13-7-9-14(10-8-13)25(22,23)17(18)19/h2-11,17H,1H3
InChIKeyVYRVLKSMJRFEAY-UHFFFAOYSA-N
XLogP3.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951876
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951931
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 41213578
(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate (CID 16577929) is (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is VYRVLKSMJRFEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O5S/c1-11(15(20)12-5-3-2-4-6-12)24-16(21)13-7-9-14(10-8-13)25(22,23)17(18)19/h2-11,17H,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate?
(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 368.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16577929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).