2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene

C38H24F10O4S — CID 90813695

IUPAC2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
SMILESO=S(=O)(Cc1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F)Cc1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C38H24F10O4S/c39-33-15-23(29-5-1-3-27(29)21-7-11-25(12-8-21)51-37(43,44)45)16-34(40)31(33)19-53(49,50)20-32-35(41)17-24(18-36(32)42)30-6-2-4-28(30)22-9-13-26(14-10-22)52-38(46,47)48/h3-18H,1-2,19-20H2
InChIKeyBUEZLHWNYSUDDA-UHFFFAOYSA-N
MW766.65 g/mol
LogP10.90
Rot. Bonds10

About 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene

2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene (PubChem CID 90813695) has the molecular formula C38H24F10O4S and a molecular weight of 766.65 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
PubChem CID90813695
Molecular FormulaC38H24F10O4S
Molecular Weight766.65 g/mol
Exact Mass766.12
IUPAC Name2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
SMILESO=S(=O)(Cc1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F)Cc1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C38H24F10O4S/c39-33-15-23(29-5-1-3-27(29)21-7-11-25(12-8-21)51-37(43,44)45)16-34(40)31(33)19-53(49,50)20-32-35(41)17-24(18-36(32)42)30-6-2-4-28(30)22-9-13-26(14-10-22)52-38(46,47)48/h3-18H,1-2,19-20H2
InChIKeyBUEZLHWNYSUDDA-UHFFFAOYSA-N
XLogP10.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.65
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene with MolForge

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Related Compounds

1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 22747030
1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 91573935
2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 175684292
5-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22746687
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
N-methyl-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 145265613
3-fluoro-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091567
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
N-(4-bromo-2,6-difluorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 21065087
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845186
[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
CID 91020906

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The IUPAC name of 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene (CID 90813695) is 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene.
What is the SMILES notation for 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The canonical SMILES for 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene is O=S(=O)(Cc1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F)Cc1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F.
What is the InChIKey of 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The InChIKey is BUEZLHWNYSUDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F10O4S/c39-33-15-23(29-5-1-3-27(29)21-7-11-25(12-8-21)51-37(43,44)45)16-34(40)31(33)19-53(49,50)20-32-35(41)17-24(18-36(32)42)30-6-2-4-28(30)22-9-13-26(14-10-22)52-38(46,47)48/h3-18H,1-2,19-20H2.
What are the key properties of 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene has a molecular weight of 766.65 g/mol, XLogP of 10.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene is sourced from PubChem (CID 90813695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).