(E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C23H17F3O3S — CID 57391630

IUPAC(E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(C(F)(F)F)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H17F3O3S/c24-23(25,26)20-13-11-17(12-14-20)15-21(22(27)19-9-5-2-6-10-19)30(28,29)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15+
InChIKeyIXTKNOIJPIVOBB-RCCKNPSSSA-N
MW430.45 g/mol
LogP5.54
Rot. Bonds6

About (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 57391630) has the molecular formula C23H17F3O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID57391630
Molecular FormulaC23H17F3O3S
Molecular Weight430.45 g/mol
Exact Mass430.09
IUPAC Name(E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(C(F)(F)F)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H17F3O3S/c24-23(25,26)20-13-11-17(12-14-20)15-21(22(27)19-9-5-2-6-10-19)30(28,29)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15+
InChIKeyIXTKNOIJPIVOBB-RCCKNPSSSA-N
XLogP5.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 57391630) is (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C(=C\c1ccc(C(F)(F)F)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is IXTKNOIJPIVOBB-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H17F3O3S/c24-23(25,26)20-13-11-17(12-14-20)15-21(22(27)19-9-5-2-6-10-19)30(28,29)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15+.
What are the key properties of (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 430.45 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57391630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).