1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene

C22H18BrFO4S2 — CID 44519486

IUPAC1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene
SMILESC=C[C@@H](c1ccc(Br)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18BrFO4S2/c1-2-21(17-13-15-18(23)16-14-17)22(24,29(25,26)19-9-5-3-6-10-19)30(27,28)20-11-7-4-8-12-20/h2-16,21H,1H2/t21-/m0/s1
InChIKeyOJIFRVLSBXYZKS-NRFANRHFSA-N
MW509.42 g/mol
LogP5.29
Rot. Bonds7

About 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene

1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene (PubChem CID 44519486) has the molecular formula C22H18BrFO4S2 and a molecular weight of 509.42 g/mol. Its IUPAC name is 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene.

Molecular Properties

Compound Name1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene
PubChem CID44519486
Molecular FormulaC22H18BrFO4S2
Molecular Weight509.42 g/mol
Exact Mass507.98
IUPAC Name1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene
SMILESC=C[C@@H](c1ccc(Br)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18BrFO4S2/c1-2-21(17-13-15-18(23)16-14-17)22(24,29(25,26)19-9-5-3-6-10-19)30(27,28)20-11-7-4-8-12-20/h2-16,21H,1H2/t21-/m0/s1
InChIKeyOJIFRVLSBXYZKS-NRFANRHFSA-N
XLogP5.29
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
CID 87640920
1-[(E,3R)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobut-1-enyl]-4-bromobenzene
CID 16079189
[(2R)-1,1-bis(benzenesulfonyl)-1-fluoropropan-2-yl]benzene
CID 16748421
1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene
CID 44541794
[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
CID 101401558
(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol
CID 101483660
1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-bromobenzene
CID 101784109
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene
CID 102163196
[3,3-Bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene
CID 134940075
[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene
CID 135070603
1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene
CID 135071138
1-[5-(Benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene
CID 135071140

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene?
The IUPAC name of 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene (CID 44519486) is 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene.
What is the SMILES notation for 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene?
The canonical SMILES for 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene is C=C[C@@H](c1ccc(Br)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene?
The InChIKey is OJIFRVLSBXYZKS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18BrFO4S2/c1-2-21(17-13-15-18(23)16-14-17)22(24,29(25,26)19-9-5-3-6-10-19)30(27,28)20-11-7-4-8-12-20/h2-16,21H,1H2/t21-/m0/s1.
What are the key properties of 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene?
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene has a molecular weight of 509.42 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene is sourced from PubChem (CID 44519486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).