3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one

C17H14O4S — CID 11681277

IUPAC3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one
SMILES[2H]c1c([2H])c([2H])c(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)c([2H])c1[2H]
InChIInChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3/i2D,3D,4D,5D,6D
InChIKeyRZJQGNCSTQAWON-VIQYUKPQSA-N
MW319.39 g/mol
LogP2.56
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one

3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one (PubChem CID 11681277) has the molecular formula C17H14O4S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one
PubChem CID11681277
Molecular FormulaC17H14O4S
Molecular Weight319.39 g/mol
Exact Mass319.09
IUPAC Name3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one
SMILES[2H]c1c([2H])c([2H])c(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)c([2H])c1[2H]
InChIInChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3/i2D,3D,4D,5D,6D
InChIKeyRZJQGNCSTQAWON-VIQYUKPQSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.56
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 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one (CID 11681277) is 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one is [2H]c1c([2H])c([2H])c(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)c([2H])c1[2H].
What is the InChIKey of 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one?
The InChIKey is RZJQGNCSTQAWON-VIQYUKPQSA-N. The full InChI is InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3/i2D,3D,4D,5D,6D.
What are the key properties of 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one?
3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one has a molecular weight of 319.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one is sourced from PubChem (CID 11681277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).