2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide

C41H34F6O4S2 — CID 102591848

IUPAC2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide
SMILESCCCCC1=C(C2=C(C3=C(CCCC)S(=O)(=O)c4cc(-c5ccccc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccccc3)cc2S1(=O)=O
InChIInChI=1S/C41H34F6O4S2/c1-3-5-17-31-35(29-21-19-27(23-33(29)52(31,48)49)25-13-9-7-10-14-25)37-38(40(44,45)41(46,47)39(37,42)43)36-30-22-20-28(26-15-11-8-12-16-26)24-34(30)53(50,51)32(36)18-6-4-2/h7-16,19-24H,3-6,17-18H2,1-2H3
InChIKeyJSOIGBKZJAKOBJ-UHFFFAOYSA-N
MW768.84 g/mol
LogP11.31
Rot. Bonds10

About 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide

2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide (PubChem CID 102591848) has the molecular formula C41H34F6O4S2 and a molecular weight of 768.84 g/mol. Its IUPAC name is 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide
PubChem CID102591848
Molecular FormulaC41H34F6O4S2
Molecular Weight768.84 g/mol
Exact Mass768.18
IUPAC Name2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide
SMILESCCCCC1=C(C2=C(C3=C(CCCC)S(=O)(=O)c4cc(-c5ccccc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccccc3)cc2S1(=O)=O
InChIInChI=1S/C41H34F6O4S2/c1-3-5-17-31-35(29-21-19-27(23-33(29)52(31,48)49)25-13-9-7-10-14-25)37-38(40(44,45)41(46,47)39(37,42)43)36-30-22-20-28(26-15-11-8-12-16-26)24-34(30)53(50,51)32(36)18-6-4-2/h7-16,19-24H,3-6,17-18H2,1-2H3
InChIKeyJSOIGBKZJAKOBJ-UHFFFAOYSA-N
XLogP11.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide (CID 102591848) is 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide is CCCCC1=C(C2=C(C3=C(CCCC)S(=O)(=O)c4cc(-c5ccccc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccccc3)cc2S1(=O)=O.
What is the InChIKey of 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide?
The InChIKey is JSOIGBKZJAKOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F6O4S2/c1-3-5-17-31-35(29-21-19-27(23-33(29)52(31,48)49)25-13-9-7-10-14-25)37-38(40(44,45)41(46,47)39(37,42)43)36-30-22-20-28(26-15-11-8-12-16-26)24-34(30)53(50,51)32(36)18-6-4-2/h7-16,19-24H,3-6,17-18H2,1-2H3.
What are the key properties of 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide?
2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide has a molecular weight of 768.84 g/mol, XLogP of 11.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[2-(2-butyl-1,1-dioxo-6-phenyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-phenyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 102591848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).