1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene

C42H27F3O6S3 — CID 71170046

IUPAC1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(-c2cc(-c3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)cc(-c3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)c2)cc1
InChIInChI=1S/C42H27F3O6S3/c43-34-7-19-40(20-8-34)52(46,47)37-13-1-28(2-14-37)31-25-32(29-3-15-38(16-4-29)53(48,49)41-21-9-35(44)10-22-41)27-33(26-31)30-5-17-39(18-6-30)54(50,51)42-23-11-36(45)12-24-42/h1-27H
InChIKeyLAMGZSOSEWECGA-UHFFFAOYSA-N
MW780.87 g/mol
LogP9.60
Rot. Bonds9

About 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene

1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene (PubChem CID 71170046) has the molecular formula C42H27F3O6S3 and a molecular weight of 780.87 g/mol. Its IUPAC name is 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene
PubChem CID71170046
Molecular FormulaC42H27F3O6S3
Molecular Weight780.87 g/mol
Exact Mass780.09
IUPAC Name1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(-c2cc(-c3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)cc(-c3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)c2)cc1
InChIInChI=1S/C42H27F3O6S3/c43-34-7-19-40(20-8-34)52(46,47)37-13-1-28(2-14-37)31-25-32(29-3-15-38(16-4-29)53(48,49)41-21-9-35(44)10-22-41)27-33(26-31)30-5-17-39(18-6-30)54(50,51)42-23-11-36(45)12-24-42/h1-27H
InChIKeyLAMGZSOSEWECGA-UHFFFAOYSA-N
XLogP9.60
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.87
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene?
The IUPAC name of 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene (CID 71170046) is 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene.
What is the SMILES notation for 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene?
The canonical SMILES for 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene is O=S(=O)(c1ccc(F)cc1)c1ccc(-c2cc(-c3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)cc(-c3ccc(S(=O)(=O)c4ccc(F)cc4)cc3)c2)cc1.
What is the InChIKey of 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene?
The InChIKey is LAMGZSOSEWECGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27F3O6S3/c43-34-7-19-40(20-8-34)52(46,47)37-13-1-28(2-14-37)31-25-32(29-3-15-38(16-4-29)53(48,49)41-21-9-35(44)10-22-41)27-33(26-31)30-5-17-39(18-6-30)54(50,51)42-23-11-36(45)12-24-42/h1-27H.
What are the key properties of 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene?
1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene has a molecular weight of 780.87 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-(4-fluorophenyl)sulfonylphenyl]benzene is sourced from PubChem (CID 71170046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).