dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate

C22H18F3NO6S — CID 19936928

IUPACdimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(C(F)(F)F)nc2)=C1
InChIInChI=1S/C22H18F3NO6S/c1-31-19(27)21(20(28)32-2)10-16(13-4-7-15(8-5-13)33(3,29)30)17(11-21)14-6-9-18(26-12-14)22(23,24)25/h4-12H,1-3H3
InChIKeyOKSQQIGNABSAPS-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.32
Rot. Bonds5

About dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate

dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate (PubChem CID 19936928) has the molecular formula C22H18F3NO6S and a molecular weight of 481.45 g/mol. Its IUPAC name is dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate
PubChem CID19936928
Molecular FormulaC22H18F3NO6S
Molecular Weight481.45 g/mol
Exact Mass481.08
IUPAC Namedimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(C(F)(F)F)nc2)=C1
InChIInChI=1S/C22H18F3NO6S/c1-31-19(27)21(20(28)32-2)10-16(13-4-7-15(8-5-13)33(3,29)30)17(11-21)14-6-9-18(26-12-14)22(23,24)25/h4-12H,1-3H3
InChIKeyOKSQQIGNABSAPS-UHFFFAOYSA-N
XLogP3.32
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate (CID 19936928) is dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(C(F)(F)F)nc2)=C1.
What is the InChIKey of dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate?
The InChIKey is OKSQQIGNABSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO6S/c1-31-19(27)21(20(28)32-2)10-16(13-4-7-15(8-5-13)33(3,29)30)17(11-21)14-6-9-18(26-12-14)22(23,24)25/h4-12H,1-3H3.
What are the key properties of dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate?
dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate has a molecular weight of 481.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methylsulfonylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 19936928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).