5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran

C20H16O4S — CID 45482760

IUPAC5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran
SMILESCc1ccc(-c2ccc3occ(-c4ccc(S(C)(=O)=O)cc4)c3c2)o1
InChIInChI=1S/C20H16O4S/c1-13-3-9-19(24-13)15-6-10-20-17(11-15)18(12-23-20)14-4-7-16(8-5-14)25(2,21)22/h3-12H,1-2H3
InChIKeyLNDOEZBWGFYNJK-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.07
Rot. Bonds3

About 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran

5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran (PubChem CID 45482760) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran
PubChem CID45482760
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran
SMILESCc1ccc(-c2ccc3occ(-c4ccc(S(C)(=O)=O)cc4)c3c2)o1
InChIInChI=1S/C20H16O4S/c1-13-3-9-19(24-13)15-6-10-20-17(11-15)18(12-23-20)14-4-7-16(8-5-14)25(2,21)22/h3-12H,1-2H3
InChIKeyLNDOEZBWGFYNJK-UHFFFAOYSA-N
XLogP5.07
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran?
The IUPAC name of 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran (CID 45482760) is 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran?
The canonical SMILES for 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran is Cc1ccc(-c2ccc3occ(-c4ccc(S(C)(=O)=O)cc4)c3c2)o1.
What is the InChIKey of 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran?
The InChIKey is LNDOEZBWGFYNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c1-13-3-9-19(24-13)15-6-10-20-17(11-15)18(12-23-20)14-4-7-16(8-5-14)25(2,21)22/h3-12H,1-2H3.
What are the key properties of 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran?
5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran has a molecular weight of 352.41 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-3-(4-methylsulfonylphenyl)-1-benzofuran is sourced from PubChem (CID 45482760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).