5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one

C20H20O5S — CID 15516800

IUPAC5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCc1ccccc1OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C20H20O5S/c1-13-7-5-6-8-16(13)24-18-17(20(2,3)25-19(18)21)14-9-11-15(12-10-14)26(4,22)23/h5-12H,1-4H3
InChIKeyKMZIBRMKHUHDPP-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.52
Rot. Bonds4

About 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one

5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 15516800) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID15516800
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCc1ccccc1OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C20H20O5S/c1-13-7-5-6-8-16(13)24-18-17(20(2,3)25-19(18)21)14-9-11-15(12-10-14)26(4,22)23/h5-12H,1-4H3
InChIKeyKMZIBRMKHUHDPP-UHFFFAOYSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one (CID 15516800) is 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one is Cc1ccccc1OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.
What is the InChIKey of 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is KMZIBRMKHUHDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5S/c1-13-7-5-6-8-16(13)24-18-17(20(2,3)25-19(18)21)14-9-11-15(12-10-14)26(4,22)23/h5-12H,1-4H3.
What are the key properties of 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one?
5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 372.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 15516800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).