3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate

C19H19F3O4S — CID 56976542

IUPAC3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate
SMILESCC(=O)OCCCS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H19F3O4S/c1-13-4-6-15(7-5-13)16-8-9-18(17(12-16)19(20,21)22)27(24,25)11-3-10-26-14(2)23/h4-9,12H,3,10-11H2,1-2H3
InChIKeyLDUOZMXGNCDFAY-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.41
Rot. Bonds6

About 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate

3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate (PubChem CID 56976542) has the molecular formula C19H19F3O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate
PubChem CID56976542
Molecular FormulaC19H19F3O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate
SMILESCC(=O)OCCCS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H19F3O4S/c1-13-4-6-15(7-5-13)16-8-9-18(17(12-16)19(20,21)22)27(24,25)11-3-10-26-14(2)23/h4-9,12H,3,10-11H2,1-2H3
InChIKeyLDUOZMXGNCDFAY-UHFFFAOYSA-N
XLogP4.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
1-Methoxy-3-[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]sulfonyl]-2-propanone
CID 21700064
Methyl 7-(4-trifluoromethylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
CID 21995679
Ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate
CID 23047902
Methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate
CID 23370657
Methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
CID 54021273
Hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
CID 54026489
Methyl 2-[1-[3-fluoro-4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
CID 54044173
Ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
CID 54128618
Propyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
CID 54262348

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate?
The IUPAC name of 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate (CID 56976542) is 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate.
What is the SMILES notation for 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate?
The canonical SMILES for 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate is CC(=O)OCCCS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate?
The InChIKey is LDUOZMXGNCDFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O4S/c1-13-4-6-15(7-5-13)16-8-9-18(17(12-16)19(20,21)22)27(24,25)11-3-10-26-14(2)23/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate?
3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate has a molecular weight of 400.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)-2-(trifluoromethyl)phenyl]sulfonylpropyl acetate is sourced from PubChem (CID 56976542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).