ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate

C18H20O5S — CID 44567360

IUPACethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cc2ccccc2o1
InChIInChI=1S/C18H20O5S/c1-2-22-18(19)15-8-4-6-10-17(15)24(20,21)12-14-11-13-7-3-5-9-16(13)23-14/h3,5,7-9,11,17H,2,4,6,10,12H2,1H3
InChIKeyQLPJKILOLPYKIE-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.39
Rot. Bonds5

About ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate

ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate (PubChem CID 44567360) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate
PubChem CID44567360
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Nameethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cc2ccccc2o1
InChIInChI=1S/C18H20O5S/c1-2-22-18(19)15-8-4-6-10-17(15)24(20,21)12-14-11-13-7-3-5-9-16(13)23-14/h3,5,7-9,11,17H,2,4,6,10,12H2,1H3
InChIKeyQLPJKILOLPYKIE-UHFFFAOYSA-N
XLogP3.39
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate (CID 44567360) is ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cc2ccccc2o1.
What is the InChIKey of ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate?
The InChIKey is QLPJKILOLPYKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-2-22-18(19)15-8-4-6-10-17(15)24(20,21)12-14-11-13-7-3-5-9-16(13)23-14/h3,5,7-9,11,17H,2,4,6,10,12H2,1H3.
What are the key properties of ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate?
ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 44567360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).