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

C24H21FO6S2 — CID 58581813

IUPAC[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FO6S2/c1-19(26)31-23(18-17-20-11-5-2-6-12-20)24(25,32(27,28)21-13-7-3-8-14-21)33(29,30)22-15-9-4-10-16-22/h2-18,23H,1H3/b18-17+/t23-/m0/s1
InChIKeyJHWVDFAQDYTALT-SQAMQDMYSA-N
MW488.56 g/mol
LogP4.20
Rot. Bonds8

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

[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate (PubChem CID 58581813) has the molecular formula C24H21FO6S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
PubChem CID58581813
Molecular FormulaC24H21FO6S2
Molecular Weight488.56 g/mol
Exact Mass488.08
IUPAC Name[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FO6S2/c1-19(26)31-23(18-17-20-11-5-2-6-12-20)24(25,32(27,28)21-13-7-3-8-14-21)33(29,30)22-15-9-4-10-16-22/h2-18,23H,1H3/b18-17+/t23-/m0/s1
InChIKeyJHWVDFAQDYTALT-SQAMQDMYSA-N
XLogP4.20
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate (CID 58581813) is [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate is CC(=O)O[C@@H](/C=C/c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is JHWVDFAQDYTALT-SQAMQDMYSA-N. The full InChI is InChI=1S/C24H21FO6S2/c1-19(26)31-23(18-17-20-11-5-2-6-12-20)24(25,32(27,28)21-13-7-3-8-14-21)33(29,30)22-15-9-4-10-16-22/h2-18,23H,1H3/b18-17+/t23-/m0/s1.
What are the key properties of [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate?
[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 488.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 58581813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).