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

C24H19F3O4S — CID 57393373

IUPAC(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C24H19F3O4S/c1-31-21-13-9-19(10-14-21)23(28)22(32(29,30)16-18-5-3-2-4-6-18)15-17-7-11-20(12-8-17)24(25,26)27/h2-15H,16H2,1H3/b22-15+
InChIKeyZOLDITRQRUPJHN-PXLXIMEGSA-N
MW460.47 g/mol
LogP5.55
Rot. Bonds7

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

(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 57393373) has the molecular formula C24H19F3O4S and a molecular weight of 460.47 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID57393373
Molecular FormulaC24H19F3O4S
Molecular Weight460.47 g/mol
Exact Mass460.10
IUPAC Name(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C24H19F3O4S/c1-31-21-13-9-19(10-14-21)23(28)22(32(29,30)16-18-5-3-2-4-6-18)15-17-7-11-20(12-8-17)24(25,26)27/h2-15H,16H2,1H3/b22-15+
InChIKeyZOLDITRQRUPJHN-PXLXIMEGSA-N
XLogP5.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 57393373) is (E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ZOLDITRQRUPJHN-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H19F3O4S/c1-31-21-13-9-19(10-14-21)23(28)22(32(29,30)16-18-5-3-2-4-6-18)15-17-7-11-20(12-8-17)24(25,26)27/h2-15H,16H2,1H3/b22-15+.
What are the key properties of (E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 460.47 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57393373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).