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

C20H20O4S — CID 10108931

IUPAC3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Cc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyKNHHNILXEQGEIW-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.42
Rot. Bonds4

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

3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 10108931) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID10108931
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Cc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyKNHHNILXEQGEIW-UHFFFAOYSA-N
XLogP3.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 10108931) is 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Cc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is KNHHNILXEQGEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 356.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 10108931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).