3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal

C11H9F3O4S — CID 54365557

IUPAC3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)CC=O
InChIInChI=1S/C11H9F3O4S/c1-19(17,18)10-6-7(11(12,13)14)2-3-8(10)9(16)4-5-15/h2-3,5-6H,4H2,1H3
InChIKeyUPNGWNMNFJOBFM-UHFFFAOYSA-N
MW294.25 g/mol
LogP1.88
Rot. Bonds4

About 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal

3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal (PubChem CID 54365557) has the molecular formula C11H9F3O4S and a molecular weight of 294.25 g/mol. Its IUPAC name is 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal.

Molecular Properties

Compound Name3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
PubChem CID54365557
Molecular FormulaC11H9F3O4S
Molecular Weight294.25 g/mol
Exact Mass294.02
IUPAC Name3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)CC=O
InChIInChI=1S/C11H9F3O4S/c1-19(17,18)10-6-7(11(12,13)14)2-3-8(10)9(16)4-5-15/h2-3,5-6H,4H2,1H3
InChIKeyUPNGWNMNFJOBFM-UHFFFAOYSA-N
XLogP1.88
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57238070
2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 15461303
(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
CID 174793712
CID 69303460
CID 69303460
potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
CID 173156948
[5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 151187137
N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide
CID 90100115
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 123467635
(5-cyclopropyl-2,3-dihydro-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142685131

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal?
The IUPAC name of 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal (CID 54365557) is 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal.
What is the SMILES notation for 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal?
The canonical SMILES for 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)CC=O.
What is the InChIKey of 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal?
The InChIKey is UPNGWNMNFJOBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4S/c1-19(17,18)10-6-7(11(12,13)14)2-3-8(10)9(16)4-5-15/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal?
3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal has a molecular weight of 294.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal is sourced from PubChem (CID 54365557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).