1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene

C20H15F5O2S — CID 22745929

IUPAC1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene
SMILESCc1cc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)cc2F)ccc1C(F)(F)F
InChIInChI=1S/C20H15F5O2S/c1-11-8-12(6-7-16(11)20(23,24)25)13-4-3-5-14(13)15-9-18(22)19(10-17(15)21)28(2,26)27/h4-10H,3H2,1-2H3
InChIKeyIPIMGUNWBOQOCW-UHFFFAOYSA-N
MW414.40 g/mol
LogP5.57
Rot. Bonds3

About 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene

1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene (PubChem CID 22745929) has the molecular formula C20H15F5O2S and a molecular weight of 414.40 g/mol. Its IUPAC name is 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene
PubChem CID22745929
Molecular FormulaC20H15F5O2S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Name1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene
SMILESCc1cc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)cc2F)ccc1C(F)(F)F
InChIInChI=1S/C20H15F5O2S/c1-11-8-12(6-7-16(11)20(23,24)25)13-4-3-5-14(13)15-9-18(22)19(10-17(15)21)28(2,26)27/h4-10H,3H2,1-2H3
InChIKeyIPIMGUNWBOQOCW-UHFFFAOYSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The IUPAC name of 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene (CID 22745929) is 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene.
What is the SMILES notation for 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The canonical SMILES for 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene is Cc1cc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)cc2F)ccc1C(F)(F)F.
What is the InChIKey of 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The InChIKey is IPIMGUNWBOQOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O2S/c1-11-8-12(6-7-16(11)20(23,24)25)13-4-3-5-14(13)15-9-18(22)19(10-17(15)21)28(2,26)27/h4-10H,3H2,1-2H3.
What are the key properties of 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene has a molecular weight of 414.40 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene is sourced from PubChem (CID 22745929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).