methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate

C17H14O6S — CID 59560080

IUPACmethyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2occc12
InChIInChI=1S/C17H14O6S/c1-21-17(18)15-9-12(10-16-14(15)7-8-22-16)23-11-3-5-13(6-4-11)24(2,19)20/h3-10H,1-2H3
InChIKeyBBYIYCWEMUPOHE-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.42
Rot. Bonds4

About methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate

methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate (PubChem CID 59560080) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate
PubChem CID59560080
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Namemethyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2occc12
InChIInChI=1S/C17H14O6S/c1-21-17(18)15-9-12(10-16-14(15)7-8-22-16)23-11-3-5-13(6-4-11)24(2,19)20/h3-10H,1-2H3
InChIKeyBBYIYCWEMUPOHE-UHFFFAOYSA-N
XLogP3.42
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate?
The IUPAC name of methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate (CID 59560080) is methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate is COC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2occc12.
What is the InChIKey of methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate?
The InChIKey is BBYIYCWEMUPOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-21-17(18)15-9-12(10-16-14(15)7-8-22-16)23-11-3-5-13(6-4-11)24(2,19)20/h3-10H,1-2H3.
What are the key properties of methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate?
methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylsulfonylphenoxy)-1-benzofuran-4-carboxylate is sourced from PubChem (CID 59560080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).