ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate

C16H20O5S — CID 10782240

IUPACethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H20O5S/c1-4-20-16(17)15-9-13(21-12(15)3)10-22(18,19)14-7-5-11(2)6-8-14/h5-8,13H,4,9-10H2,1-3H3
InChIKeyQOHOYLPIXCAORG-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.39
Rot. Bonds5

About ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate

ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate (PubChem CID 10782240) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate
PubChem CID10782240
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Nameethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H20O5S/c1-4-20-16(17)15-9-13(21-12(15)3)10-22(18,19)14-7-5-11(2)6-8-14/h5-8,13H,4,9-10H2,1-3H3
InChIKeyQOHOYLPIXCAORG-UHFFFAOYSA-N
XLogP2.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate (CID 10782240) is ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C)OC(CS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate?
The InChIKey is QOHOYLPIXCAORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-4-20-16(17)15-9-13(21-12(15)3)10-22(18,19)14-7-5-11(2)6-8-14/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate?
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 10782240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).