[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene

C23H21FO5S2 — CID 102295677

IUPAC[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene
SMILESCOC(/C=C/c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21FO5S2/c1-29-22(18-17-19-11-5-2-6-12-19)23(24,30(25,26)20-13-7-3-8-14-20)31(27,28)21-15-9-4-10-16-21/h2-18,22H,1H3/b18-17+
InChIKeyRSRPZFAOIPJBTC-ISLYRVAYSA-N
MW460.55 g/mol
LogP4.29
Rot. Bonds8

About [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene

[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene (PubChem CID 102295677) has the molecular formula C23H21FO5S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene
PubChem CID102295677
Molecular FormulaC23H21FO5S2
Molecular Weight460.55 g/mol
Exact Mass460.08
IUPAC Name[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene
SMILESCOC(/C=C/c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21FO5S2/c1-29-22(18-17-19-11-5-2-6-12-19)23(24,30(25,26)20-13-7-3-8-14-20)31(27,28)21-15-9-4-10-16-21/h2-18,22H,1H3/b18-17+
InChIKeyRSRPZFAOIPJBTC-ISLYRVAYSA-N
XLogP4.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]benzene
CID 101784105
[Bis(benzenesulfonyl)-fluoromethyl]benzene
CID 102474233
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
(E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol
CID 135004723
[6,6-Bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene
CID 135060780
[5,5-Bis(benzenesulfonyl)-5-fluoropenta-1,2-dienyl]benzene
CID 135062248
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate
CID 10551664
(2-Methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 22568735
[[1,1-Difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112882
[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
CID 58581813

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene?
The IUPAC name of [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene (CID 102295677) is [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene.
What is the SMILES notation for [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene?
The canonical SMILES for [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene is COC(/C=C/c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene?
The InChIKey is RSRPZFAOIPJBTC-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H21FO5S2/c1-29-22(18-17-19-11-5-2-6-12-19)23(24,30(25,26)20-13-7-3-8-14-20)31(27,28)21-15-9-4-10-16-21/h2-18,22H,1H3/b18-17+.
What are the key properties of [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene?
[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene has a molecular weight of 460.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene is sourced from PubChem (CID 102295677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).