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

C28H23FO4S2 — CID 87640920

IUPAC[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(C(/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+
InChIKeyRAIPGNPEEVDMSP-QURGRASLSA-N
MW506.62 g/mol
LogP6.05
Rot. Bonds8

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

[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene (PubChem CID 87640920) has the molecular formula C28H23FO4S2 and a molecular weight of 506.62 g/mol. Its IUPAC name is [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
PubChem CID87640920
Molecular FormulaC28H23FO4S2
Molecular Weight506.62 g/mol
Exact Mass506.10
IUPAC Name[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(C(/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+
InChIKeyRAIPGNPEEVDMSP-QURGRASLSA-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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Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene?
The IUPAC name of [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene (CID 87640920) is [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene.
What is the SMILES notation for [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene?
The canonical SMILES for [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene is O=S(=O)(c1ccccc1)C(F)(C(/C=C/c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene?
The InChIKey is RAIPGNPEEVDMSP-QURGRASLSA-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+.
What are the key properties of [(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene?
[(E)-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)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene is sourced from PubChem (CID 87640920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).