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

C24H21FO6S2 — CID 86660711

IUPAC[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C=Cc1ccccc1)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/t23-/m0/s1
InChIKeyJHWVDFAQDYTALT-QHCPKHFHSA-N
MW488.56 g/mol
LogP4.20
Rot. Bonds8

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

[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate (PubChem CID 86660711) has the molecular formula C24H21FO6S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
PubChem CID86660711
Molecular FormulaC24H21FO6S2
Molecular Weight488.56 g/mol
Exact Mass488.08
IUPAC Name[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C=Cc1ccccc1)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/t23-/m0/s1
InChIKeyJHWVDFAQDYTALT-QHCPKHFHSA-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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Related Compounds

[(1R,4S)-4-[bis(benzenesulfonyl)-fluoromethyl]cyclopent-2-en-1-yl] acetate
CID 16079186
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
CID 58159223
Tosyl-acrylic anhydride
CID 129703200
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate
CID 10551664
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate
CID 10577438
[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate
CID 10718450
Triphenylsulfonium 2-acetoxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 23149405
Triphenylsulfonium 1,1,2-trifluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 46737778

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate (CID 86660711) is [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate is CC(=O)O[C@@H](C=Cc1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is JHWVDFAQDYTALT-QHCPKHFHSA-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/t23-/m0/s1.
What are the key properties of [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate?
[(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 [(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 86660711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).