[(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate

C20H19F3O5S — CID 10836269

IUPAC[(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate
SMILESCCO/C(=C(\C(OC(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O5S/c1-3-27-19(20(21,22)23)18(29(25,26)16-12-8-5-9-13-16)17(28-14(2)24)15-10-6-4-7-11-15/h4-13,17H,3H2,1-2H3/b19-18+
InChIKeyCSFPWQBLIRAONV-VHEBQXMUSA-N
MW428.43 g/mol
LogP4.58
Rot. Bonds7

About [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate

[(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate (PubChem CID 10836269) has the molecular formula C20H19F3O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate
PubChem CID10836269
Molecular FormulaC20H19F3O5S
Molecular Weight428.43 g/mol
Exact Mass428.09
IUPAC Name[(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate
SMILESCCO/C(=C(\C(OC(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O5S/c1-3-27-19(20(21,22)23)18(29(25,26)16-12-8-5-9-13-16)17(28-14(2)24)15-10-6-4-7-11-15/h4-13,17H,3H2,1-2H3/b19-18+
InChIKeyCSFPWQBLIRAONV-VHEBQXMUSA-N
XLogP4.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
3-[(3,4-Difluorophenyl)methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 53748283
2-Methyl-1,1-dioxido-1-benzothien-3-yl acetate
CID 255991
(1,1-Dioxo-2-phenyl-1-benzothiophen-3-yl) acetate
CID 387199
benzyl (E)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate
CID 13866140
[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
[3,3-Difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate
CID 132564563
benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate
CID 134921059

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate?
The IUPAC name of [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate (CID 10836269) is [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate?
The canonical SMILES for [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate is CCO/C(=C(\C(OC(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate?
The InChIKey is CSFPWQBLIRAONV-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H19F3O5S/c1-3-27-19(20(21,22)23)18(29(25,26)16-12-8-5-9-13-16)17(28-14(2)24)15-10-6-4-7-11-15/h4-13,17H,3H2,1-2H3/b19-18+.
What are the key properties of [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate?
[(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate has a molecular weight of 428.43 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-enyl] acetate is sourced from PubChem (CID 10836269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).