[(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate

C21H25FO6S2Si — CID 102322738

IUPAC[(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/[Si](C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25FO6S2Si/c1-17(23)28-20(15-16-31(2,3)4)21(22,29(24,25)18-11-7-5-8-12-18)30(26,27)19-13-9-6-10-14-19/h5-16,20H,1-4H3/b16-15+
InChIKeyBWFLNHCVESDZGM-FOCLMDBBSA-N
MW484.64 g/mol
LogP3.92
Rot. Bonds8

About [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate

[(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate (PubChem CID 102322738) has the molecular formula C21H25FO6S2Si and a molecular weight of 484.64 g/mol. Its IUPAC name is [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate
PubChem CID102322738
Molecular FormulaC21H25FO6S2Si
Molecular Weight484.64 g/mol
Exact Mass484.08
IUPAC Name[(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/[Si](C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25FO6S2Si/c1-17(23)28-20(15-16-31(2,3)4)21(22,29(24,25)18-11-7-5-8-12-18)30(26,27)19-13-9-6-10-14-19/h5-16,20H,1-4H3/b16-15+
InChIKeyBWFLNHCVESDZGM-FOCLMDBBSA-N
XLogP3.92
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate?
The IUPAC name of [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate (CID 102322738) is [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate is CC(=O)OC(/C=C/[Si](C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate?
The InChIKey is BWFLNHCVESDZGM-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H25FO6S2Si/c1-17(23)28-20(15-16-31(2,3)4)21(22,29(24,25)18-11-7-5-8-12-18)30(26,27)19-13-9-6-10-14-19/h5-16,20H,1-4H3/b16-15+.
What are the key properties of [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate?
[(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate has a molecular weight of 484.64 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate is sourced from PubChem (CID 102322738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).