3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione

C18H14O6S — CID 46225351

IUPAC3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C18H14O6S/c1-23-13-7-3-11(4-8-13)15-16(18(20)24-17(15)19)12-5-9-14(10-6-12)25(2,21)22/h3-10H,1-2H3
InChIKeyBQTJPJZRTBATNV-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.09
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione

3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione (PubChem CID 46225351) has the molecular formula C18H14O6S and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione
PubChem CID46225351
Molecular FormulaC18H14O6S
Molecular Weight358.37 g/mol
Exact Mass358.05
IUPAC Name3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C18H14O6S/c1-23-13-7-3-11(4-8-13)15-16(18(20)24-17(15)19)12-5-9-14(10-6-12)25(2,21)22/h3-10H,1-2H3
InChIKeyBQTJPJZRTBATNV-UHFFFAOYSA-N
XLogP2.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
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4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenoxy-5H-furan-2-one
CID 9950669
2-(3,5-Difluoro-phenoxy)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10594921
(4-(Methylsulfonyl)phenyl)-2-phenoxycyclopent-2-enone
CID 10758665
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
1,3-Diarylprop-2-yn-1-one, 13j
CID 11370434
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CID 11659658

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione (CID 46225351) is 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione is COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione?
The InChIKey is BQTJPJZRTBATNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6S/c1-23-13-7-3-11(4-8-13)15-16(18(20)24-17(15)19)12-5-9-14(10-6-12)25(2,21)22/h3-10H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione?
3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione has a molecular weight of 358.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)furan-2,5-dione is sourced from PubChem (CID 46225351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).