(E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one

C17H13F3O3S — CID 59052237

IUPAC(E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccccc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O3S/c1-12-7-9-14(10-8-12)24(22,23)15(16(21)17(18,19)20)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKeyZXFWYKSBMFNORY-RVDMUPIBSA-N
MW354.35 g/mol
LogP3.94
Rot. Bonds4

About (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one

(E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one (PubChem CID 59052237) has the molecular formula C17H13F3O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one
PubChem CID59052237
Molecular FormulaC17H13F3O3S
Molecular Weight354.35 g/mol
Exact Mass354.05
IUPAC Name(E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccccc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O3S/c1-12-7-9-14(10-8-12)24(22,23)15(16(21)17(18,19)20)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKeyZXFWYKSBMFNORY-RVDMUPIBSA-N
XLogP3.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.94
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

1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
Orazipone
CID 178387
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
(p-Tolylsulphonyl)acetone
CID 79327
L-776967
CID 9798392
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 9918457
2-(3,4-Difluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10521660
2-(3-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10830272
1-[4-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 164055293
4H-Thiopyran-4-one, 2,6-diphenyl-, 1,1-dioxide
CID 142513
2-Methyl-5-[(4-methylphenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 276581

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one (CID 59052237) is (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one is Cc1ccc(S(=O)(=O)/C(=C/c2ccccc2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one?
The InChIKey is ZXFWYKSBMFNORY-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H13F3O3S/c1-12-7-9-14(10-8-12)24(22,23)15(16(21)17(18,19)20)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+.
What are the key properties of (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one?
(E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one has a molecular weight of 354.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one is sourced from PubChem (CID 59052237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).