5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene

C36H22Cl4F4O2S — CID 91390366

IUPAC5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene
SMILESO=S(=O)(Cc1c(F)cc(C2=CCC=C2c2cc(Cl)cc(Cl)c2)cc1F)Cc1c(F)cc(C2=CCC=C2c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C36H22Cl4F4O2S/c37-23-7-19(8-24(38)15-23)27-3-1-5-29(27)21-11-33(41)31(34(42)12-21)17-47(45,46)18-32-35(43)13-22(14-36(32)44)30-6-2-4-28(30)20-9-25(39)16-26(40)10-20/h3-16H,1-2,17-18H2
InChIKeyWQVGZERNZGUCKJ-UHFFFAOYSA-N
MW736.44 g/mol
LogP11.71
Rot. Bonds8

About 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene

5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene (PubChem CID 91390366) has the molecular formula C36H22Cl4F4O2S and a molecular weight of 736.44 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene
PubChem CID91390366
Molecular FormulaC36H22Cl4F4O2S
Molecular Weight736.44 g/mol
Exact Mass734.00
IUPAC Name5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene
SMILESO=S(=O)(Cc1c(F)cc(C2=CCC=C2c2cc(Cl)cc(Cl)c2)cc1F)Cc1c(F)cc(C2=CCC=C2c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C36H22Cl4F4O2S/c37-23-7-19(8-24(38)15-23)27-3-1-5-29(27)21-11-33(41)31(34(42)12-21)17-47(45,46)18-32-35(43)13-22(14-36(32)44)30-6-2-4-28(30)20-9-25(39)16-26(40)10-20/h3-16H,1-2,17-18H2
InChIKeyWQVGZERNZGUCKJ-UHFFFAOYSA-N
XLogP11.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.44
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene (CID 91390366) is 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene is O=S(=O)(Cc1c(F)cc(C2=CCC=C2c2cc(Cl)cc(Cl)c2)cc1F)Cc1c(F)cc(C2=CCC=C2c2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene?
The InChIKey is WQVGZERNZGUCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Cl4F4O2S/c37-23-7-19(8-24(38)15-23)27-3-1-5-29(27)21-11-33(41)31(34(42)12-21)17-47(45,46)18-32-35(43)13-22(14-36(32)44)30-6-2-4-28(30)20-9-25(39)16-26(40)10-20/h3-16H,1-2,17-18H2.
What are the key properties of 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene?
5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene has a molecular weight of 736.44 g/mol, XLogP of 11.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2-[[4-[5-(3,5-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,6-difluorophenyl]methylsulfonylmethyl]-1,3-difluorobenzene is sourced from PubChem (CID 91390366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).