methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate

C19H18O5S — CID 157318510

IUPACmethyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(CS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C19H18O5S/c1-12-4-7-15(8-5-12)25(21,22)11-14-6-9-17-16(10-14)18(13(2)24-17)19(20)23-3/h4-10H,11H2,1-3H3
InChIKeyUJRWUDHRDWMWLG-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.81
Rot. Bonds4

About methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate

methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate (PubChem CID 157318510) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate
PubChem CID157318510
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Namemethyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(CS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C19H18O5S/c1-12-4-7-15(8-5-12)25(21,22)11-14-6-9-17-16(10-14)18(13(2)24-17)19(20)23-3/h4-10H,11H2,1-3H3
InChIKeyUJRWUDHRDWMWLG-UHFFFAOYSA-N
XLogP3.81
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate (CID 157318510) is methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(CS(=O)(=O)c3ccc(C)cc3)cc12.
What is the InChIKey of methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate?
The InChIKey is UJRWUDHRDWMWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-12-4-7-15(8-5-12)25(21,22)11-14-6-9-17-16(10-14)18(13(2)24-17)19(20)23-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate?
methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 157318510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).