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

C21H22O6S2 — CID 18385593

IUPAC4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1
InChIInChI=1S/C21H22O6S2/c1-5-29(25,26)17-12-6-14(7-13-17)18-19(27-21(2,3)20(18)22)15-8-10-16(11-9-15)28(4,23)24/h6-13H,5H2,1-4H3
InChIKeyDMPLRIDJHAOHSE-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.13
Rot. Bonds5

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

4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385593) has the molecular formula C21H22O6S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385593
Molecular FormulaC21H22O6S2
Molecular Weight434.54 g/mol
Exact Mass434.09
IUPAC Name4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1
InChIInChI=1S/C21H22O6S2/c1-5-29(25,26)17-12-6-14(7-13-17)18-19(27-21(2,3)20(18)22)15-8-10-16(11-9-15)28(4,23)24/h6-13H,5H2,1-4H3
InChIKeyDMPLRIDJHAOHSE-UHFFFAOYSA-N
XLogP3.13
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385593) is 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is CCS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1.
What is the InChIKey of 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is DMPLRIDJHAOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6S2/c1-5-29(25,26)17-12-6-14(7-13-17)18-19(27-21(2,3)20(18)22)15-8-10-16(11-9-15)28(4,23)24/h6-13H,5H2,1-4H3.
What are the key properties of 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 434.54 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).