1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C19H19F3O4S — CID 58144818

IUPAC1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3O4S/c1-13(2)27(24,25)12-15-3-7-16(8-4-15)18(23)11-14-5-9-17(10-6-14)26-19(20,21)22/h3-10,13H,11-12H2,1-2H3
InChIKeyISEMZWJRHRMRPO-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.33
Rot. Bonds7

About 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58144818) has the molecular formula C19H19F3O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID58144818
Molecular FormulaC19H19F3O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3O4S/c1-13(2)27(24,25)12-15-3-7-16(8-4-15)18(23)11-14-5-9-17(10-6-14)26-19(20,21)22/h3-10,13H,11-12H2,1-2H3
InChIKeyISEMZWJRHRMRPO-UHFFFAOYSA-N
XLogP4.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 58144818) is 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ISEMZWJRHRMRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O4S/c1-13(2)27(24,25)12-15-3-7-16(8-4-15)18(23)11-14-5-9-17(10-6-14)26-19(20,21)22/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 400.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58144818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).