1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate

C24H24O6S — CID 71482042

IUPAC1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CC(C(=O)OC)=C/C1=C/c1ccccc1
InChIInChI=1S/C24H24O6S/c1-4-30-23(26)24(31(27,28)21-12-10-17(2)11-13-21)16-19(22(25)29-3)15-20(24)14-18-8-6-5-7-9-18/h5-15H,4,16H2,1-3H3/b20-14-
InChIKeyXYAWZNRHTGLSSE-ZHZULCJRSA-N
MW440.52 g/mol
LogP3.66
Rot. Bonds6

About 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate

1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate (PubChem CID 71482042) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate
PubChem CID71482042
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Name1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CC(C(=O)OC)=C/C1=C/c1ccccc1
InChIInChI=1S/C24H24O6S/c1-4-30-23(26)24(31(27,28)21-12-10-17(2)11-13-21)16-19(22(25)29-3)15-20(24)14-18-8-6-5-7-9-18/h5-15H,4,16H2,1-3H3/b20-14-
InChIKeyXYAWZNRHTGLSSE-ZHZULCJRSA-N
XLogP3.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate (CID 71482042) is 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate is CCOC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CC(C(=O)OC)=C/C1=C/c1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate?
The InChIKey is XYAWZNRHTGLSSE-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H24O6S/c1-4-30-23(26)24(31(27,28)21-12-10-17(2)11-13-21)16-19(22(25)29-3)15-20(24)14-18-8-6-5-7-9-18/h5-15H,4,16H2,1-3H3/b20-14-.
What are the key properties of 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 71482042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).