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

C28H23FO4S2 — CID 101401558

IUPAC[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)([C@H](/C=C/c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H23FO4S2/c29-28(34(30,31)25-17-9-3-10-18-25,35(32,33)26-19-11-4-12-20-26)27(24-15-7-2-8-16-24)22-21-23-13-5-1-6-14-23/h1-22,27H/b22-21+/t27-/m1/s1
InChIKeyRAIPGNPEEVDMSP-MTEPZQBTSA-N
MW506.62 g/mol
LogP6.05
Rot. Bonds8

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

[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene (PubChem CID 101401558) has the molecular formula C28H23FO4S2 and a molecular weight of 506.62 g/mol. Its IUPAC name is [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene.

Molecular Properties

Compound Name[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
PubChem CID101401558
Molecular FormulaC28H23FO4S2
Molecular Weight506.62 g/mol
Exact Mass506.10
IUPAC Name[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)([C@H](/C=C/c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H23FO4S2/c29-28(34(30,31)25-17-9-3-10-18-25,35(32,33)26-19-11-4-12-20-26)27(24-15-7-2-8-16-24)22-21-23-13-5-1-6-14-23/h1-22,27H/b22-21+/t27-/m1/s1
InChIKeyRAIPGNPEEVDMSP-MTEPZQBTSA-N
XLogP6.05
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
[2-(Benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
(4-tert-Butylphenyl)diphenylsulfonium triflate
CID 2783197
1-fluoro-4-{(E)-2-[4-(methylsulfonyl)phenyl]-2-phenylvinyl}benzene
CID 11291120
1,4-Difluoro-2-(1-(phenylsulfonyl)cyclohexyl)benzene
CID 44400878
4-(4-Methylbenzenesulfonyl)-1,1'-biphenyl
CID 2801718
(4-Cyclohexylphenyl)(diphenyl)sulfanium nonafluorobutane-1-sulfonate
CID 21863813
US9771320, Example 12
CID 118212103
1-[3-(Benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene
CID 45268949
1-[3-(Benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene
CID 45272339
4-[(4-Fluorophenyl)sulfonyl]biphenyl
CID 679731
[4-(Benzenesulfonyl)-4,4-difluoro-1-phenylbutyl]benzene
CID 12155713

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene?
The IUPAC name of [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene (CID 101401558) is [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene.
What is the SMILES notation for [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene?
The canonical SMILES for [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene is O=S(=O)(c1ccccc1)C(F)([C@H](/C=C/c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene?
The InChIKey is RAIPGNPEEVDMSP-MTEPZQBTSA-N. The full InChI is InChI=1S/C28H23FO4S2/c29-28(34(30,31)25-17-9-3-10-18-25,35(32,33)26-19-11-4-12-20-26)27(24-15-7-2-8-16-24)22-21-23-13-5-1-6-14-23/h1-22,27H/b22-21+/t27-/m1/s1.
What are the key properties of [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene?
[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene has a molecular weight of 506.62 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene is sourced from PubChem (CID 101401558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).