methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate

C21H17F3O4S — CID 23370657

IUPACmethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(C)(=O)=O)cc2)=C1
InChIInChI=1S/C21H17F3O4S/c1-28-20(25)15-11-18(13-3-7-16(8-4-13)21(22,23)24)19(12-15)14-5-9-17(10-6-14)29(2,26)27/h3-12,15H,1-2H3
InChIKeyOXFKABLPTMIVJY-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.38
Rot. Bonds4

About methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate

methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate (PubChem CID 23370657) has the molecular formula C21H17F3O4S and a molecular weight of 422.42 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate
PubChem CID23370657
Molecular FormulaC21H17F3O4S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Namemethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(C)(=O)=O)cc2)=C1
InChIInChI=1S/C21H17F3O4S/c1-28-20(25)15-11-18(13-3-7-16(8-4-13)21(22,23)24)19(12-15)14-5-9-17(10-6-14)29(2,26)27/h3-12,15H,1-2H3
InChIKeyOXFKABLPTMIVJY-UHFFFAOYSA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate (CID 23370657) is methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate is COC(=O)C1C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(C)(=O)=O)cc2)=C1.
What is the InChIKey of methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is OXFKABLPTMIVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O4S/c1-28-20(25)15-11-18(13-3-7-16(8-4-13)21(22,23)24)19(12-15)14-5-9-17(10-6-14)29(2,26)27/h3-12,15H,1-2H3.
What are the key properties of methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate?
methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 422.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 23370657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).