2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one

C21H22O4S — CID 11257224

IUPAC2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H22O4S/c1-4-21(5-2)20(22)18(15-9-7-6-8-10-15)19(25-21)16-11-13-17(14-12-16)26(3,23)24/h6-14H,4-5H2,1-3H3
InChIKeyMPNAYBIVFGUCRJ-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.12
Rot. Bonds5

About 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one

2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one (PubChem CID 11257224) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one.

Molecular Properties

Compound Name2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
PubChem CID11257224
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H22O4S/c1-4-21(5-2)20(22)18(15-9-7-6-8-10-15)19(25-21)16-11-13-17(14-12-16)26(3,23)24/h6-14H,4-5H2,1-3H3
InChIKeyMPNAYBIVFGUCRJ-UHFFFAOYSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one?
The IUPAC name of 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one (CID 11257224) is 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one.
What is the SMILES notation for 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one?
The canonical SMILES for 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one is CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one?
The InChIKey is MPNAYBIVFGUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c1-4-21(5-2)20(22)18(15-9-7-6-8-10-15)19(25-21)16-11-13-17(14-12-16)26(3,23)24/h6-14H,4-5H2,1-3H3.
What are the key properties of 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one?
2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one has a molecular weight of 370.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one is sourced from PubChem (CID 11257224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).