4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one

C16H11F3O5S2 — CID 11177157

IUPAC4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(C=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11F3O5S2/c17-16(18,19)14(20)11-15(25(21,22)12-7-3-1-4-8-12)26(23,24)13-9-5-2-6-10-13/h1-11H
InChIKeySVLPZZVZYOKNTM-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.91
Rot. Bonds5

About 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one

4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 11177157) has the molecular formula C16H11F3O5S2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one
PubChem CID11177157
Molecular FormulaC16H11F3O5S2
Molecular Weight404.39 g/mol
Exact Mass404.00
IUPAC Name4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(C=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11F3O5S2/c17-16(18,19)14(20)11-15(25(21,22)12-7-3-1-4-8-12)26(23,24)13-9-5-2-6-10-13/h1-11H
InChIKeySVLPZZVZYOKNTM-UHFFFAOYSA-N
XLogP2.91
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
3,3,3-trifluoroprop-1-en-2-ylsulfonylbenzene
CID 10922506
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
[(E)-1-(benzenesulfonyl)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene
CID 11025526
(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one
CID 5372882
(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454
platinum(2+);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-ene-1-thiolate)
CID 5376687
(Z)-1,1,1,5,5,5-hexafluoro-4-phenoxypent-3-en-2-one
CID 11811257
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one
CID 6917131
1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 68655693
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one (CID 11177157) is 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one is O=C(C=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is SVLPZZVZYOKNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O5S2/c17-16(18,19)14(20)11-15(25(21,22)12-7-3-1-4-8-12)26(23,24)13-9-5-2-6-10-13/h1-11H.
What are the key properties of 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one?
4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 404.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 11177157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).