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

C16H11F3O3S — CID 175599092

IUPAC(E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one
SMILESO=C(/C=C/S(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H11F3O3S/c17-16(18,19)13-6-8-14(9-7-13)23(21,22)11-10-15(20)12-4-2-1-3-5-12/h1-11H/b11-10+
InChIKeyPXXYPJFAMIHICP-ZHACJKMWSA-N
MW340.32 g/mol
LogP3.88
Rot. Bonds4

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

(E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one (PubChem CID 175599092) has the molecular formula C16H11F3O3S and a molecular weight of 340.32 g/mol. Its IUPAC name is (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one
PubChem CID175599092
Molecular FormulaC16H11F3O3S
Molecular Weight340.32 g/mol
Exact Mass340.04
IUPAC Name(E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one
SMILESO=C(/C=C/S(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H11F3O3S/c17-16(18,19)13-6-8-14(9-7-13)23(21,22)11-10-15(20)12-4-2-1-3-5-12/h1-11H/b11-10+
InChIKeyPXXYPJFAMIHICP-ZHACJKMWSA-N
XLogP3.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.88
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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Related Compounds

3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one
CID 2825843
1-[(Z)-2-chloro-1-phenylethenyl]sulfonyl-4-(trifluoromethyl)benzene
CID 162535585
(E)-1-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 13280987
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 175599105
N-[(E)-2-[4-(trifluoromethyl)phenyl]sulfonylethenyl]acetamide
CID 125476706
CID 88513820
CID 88513820
3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
CID 129105097
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
CID 161391832
CID 161391832

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one (CID 175599092) is (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one is O=C(/C=C/S(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one?
The InChIKey is PXXYPJFAMIHICP-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H11F3O3S/c17-16(18,19)13-6-8-14(9-7-13)23(21,22)11-10-15(20)12-4-2-1-3-5-12/h1-11H/b11-10+.
What are the key properties of (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one?
(E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one has a molecular weight of 340.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one is sourced from PubChem (CID 175599092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).