3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one

C12H13F3O3S — CID 102975048

IUPAC3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(C)C(=O)CS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c1-8(2)10(16)7-19(17,18)11-6-4-3-5-9(11)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyNBFKVLXMODXQRH-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.70
Rot. Bonds4

About 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one

3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one (PubChem CID 102975048) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one
PubChem CID102975048
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(C)C(=O)CS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c1-8(2)10(16)7-19(17,18)11-6-4-3-5-9(11)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyNBFKVLXMODXQRH-UHFFFAOYSA-N
XLogP2.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The IUPAC name of 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one (CID 102975048) is 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one is CC(C)C(=O)CS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The InChIKey is NBFKVLXMODXQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-8(2)10(16)7-19(17,18)11-6-4-3-5-9(11)12(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one has a molecular weight of 294.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 102975048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).