1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one

C10H9F3O3S — CID 63199172

IUPAC1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c1-7(14)6-8-2-4-9(5-3-8)17(15,16)10(11,12)13/h2-5H,6H2,1H3
InChIKeyHNJIEZDEMPLJIK-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.11
Rot. Bonds3

About 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one

1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one (PubChem CID 63199172) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
PubChem CID63199172
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c1-7(14)6-8-2-4-9(5-3-8)17(15,16)10(11,12)13/h2-5H,6H2,1H3
InChIKeyHNJIEZDEMPLJIK-UHFFFAOYSA-N
XLogP2.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]ethanone
CID 63355492
2-[4-(trifluoromethylsulfonyl)phenyl]ethanamine
CID 63203657
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370
2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile
CID 63203653
4-(trifluoromethylsulfonyl)phenol
CID 14857426
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
1-(4-heptylsulfonylphenyl)propan-2-one
CID 70528394
2-hydroxyethyl(trimethyl)azanium;1-(4-hydroxyphenyl)propan-2-one;chloride
CID 162234618
2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
ethane;trifluoromethylsulfonylbenzene
CID 144556552
1-[4-(iodomethyl)phenyl]propan-2-one
CID 20596365
1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
CID 67391018

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one (CID 63199172) is 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one is CC(=O)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one?
The InChIKey is HNJIEZDEMPLJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-7(14)6-8-2-4-9(5-3-8)17(15,16)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one?
1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one has a molecular weight of 266.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one is sourced from PubChem (CID 63199172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).