cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate

C16H18O5S — CID 71987740

IUPACcyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate
SMILESCS(=O)(=O)Cc1c(C(=O)OCC2CCC2)oc2ccccc12
InChIInChI=1S/C16H18O5S/c1-22(18,19)10-13-12-7-2-3-8-14(12)21-15(13)16(17)20-9-11-5-4-6-11/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyAVNBUBUIVAZUCL-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.93
Rot. Bonds5

About cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate

cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 71987740) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namecyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate
PubChem CID71987740
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Namecyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate
SMILESCS(=O)(=O)Cc1c(C(=O)OCC2CCC2)oc2ccccc12
InChIInChI=1S/C16H18O5S/c1-22(18,19)10-13-12-7-2-3-8-14(12)21-15(13)16(17)20-9-11-5-4-6-11/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyAVNBUBUIVAZUCL-UHFFFAOYSA-N
XLogP2.93
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate (CID 71987740) is cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate is CS(=O)(=O)Cc1c(C(=O)OCC2CCC2)oc2ccccc12.
What is the InChIKey of cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is AVNBUBUIVAZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c1-22(18,19)10-13-12-7-2-3-8-14(12)21-15(13)16(17)20-9-11-5-4-6-11/h2-3,7-8,11H,4-6,9-10H2,1H3.
What are the key properties of cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate?
cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71987740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).