1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene

C54H36F2O8S4 — CID 58947792

IUPAC1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(-c2ccc(S(=O)(=O)c3ccc(-c4cccc(-c5ccc(S(=O)(=O)c6ccc(-c7cccc(S(=O)(=O)c8ccc(F)cc8)c7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C54H36F2O8S4/c55-45-17-31-52(32-18-45)67(61,62)48-23-9-38(10-24-48)37-7-21-47(22-8-37)65(57,58)49-25-11-39(12-26-49)42-3-1-4-43(35-42)40-13-27-50(28-14-40)66(59,60)51-29-15-41(16-30-51)44-5-2-6-54(36-44)68(63,64)53-33-19-46(56)20-34-53/h1-36H
InChIKeyCRBOOWBCXDYSPY-UHFFFAOYSA-N
MW979.14 g/mol
LogP11.96
Rot. Bonds12

About 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene

1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene (PubChem CID 58947792) has the molecular formula C54H36F2O8S4 and a molecular weight of 979.14 g/mol. Its IUPAC name is 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene.

Molecular Properties

Compound Name1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene
PubChem CID58947792
Molecular FormulaC54H36F2O8S4
Molecular Weight979.14 g/mol
Exact Mass978.13
IUPAC Name1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(-c2ccc(S(=O)(=O)c3ccc(-c4cccc(-c5ccc(S(=O)(=O)c6ccc(-c7cccc(S(=O)(=O)c8ccc(F)cc8)c7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C54H36F2O8S4/c55-45-17-31-52(32-18-45)67(61,62)48-23-9-38(10-24-48)37-7-21-47(22-8-37)65(57,58)49-25-11-39(12-26-49)42-3-1-4-43(35-42)40-13-27-50(28-14-40)66(59,60)51-29-15-41(16-30-51)44-5-2-6-54(36-44)68(63,64)53-33-19-46(56)20-34-53/h1-36H
InChIKeyCRBOOWBCXDYSPY-UHFFFAOYSA-N
XLogP11.96
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.14
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene?
The IUPAC name of 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene (CID 58947792) is 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene.
What is the SMILES notation for 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene?
The canonical SMILES for 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene is O=S(=O)(c1ccc(F)cc1)c1ccc(-c2ccc(S(=O)(=O)c3ccc(-c4cccc(-c5ccc(S(=O)(=O)c6ccc(-c7cccc(S(=O)(=O)c8ccc(F)cc8)c7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene?
The InChIKey is CRBOOWBCXDYSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36F2O8S4/c55-45-17-31-52(32-18-45)67(61,62)48-23-9-38(10-24-48)37-7-21-47(22-8-37)65(57,58)49-25-11-39(12-26-49)42-3-1-4-43(35-42)40-13-27-50(28-14-40)66(59,60)51-29-15-41(16-30-51)44-5-2-6-54(36-44)68(63,64)53-33-19-46(56)20-34-53/h1-36H.
What are the key properties of 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene?
1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene has a molecular weight of 979.14 g/mol, XLogP of 11.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]-3-[4-[4-[4-(4-fluorophenyl)sulfonylphenyl]phenyl]sulfonylphenyl]benzene is sourced from PubChem (CID 58947792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).