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

C20H18O5S — CID 10156006

IUPAC3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(C(=O)c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H18O5S/c1-20(2)17(13-9-11-15(12-10-13)26(3,23)24)16(19(22)25-20)18(21)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeySBPBUYQZVFIIBK-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.06
Rot. Bonds4

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

3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 10156006) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID10156006
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(C(=O)c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H18O5S/c1-20(2)17(13-9-11-15(12-10-13)26(3,23)24)16(19(22)25-20)18(21)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeySBPBUYQZVFIIBK-UHFFFAOYSA-N
XLogP3.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 10156006) is 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(C(=O)c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is SBPBUYQZVFIIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-20(2)17(13-9-11-15(12-10-13)26(3,23)24)16(19(22)25-20)18(21)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 370.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 10156006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).