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

C19H18O5S — CID 18386151

IUPAC4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2O)C1=O
InChIInChI=1S/C19H18O5S/c1-19(2)18(21)16(14-6-4-5-7-15(14)20)17(24-19)12-8-10-13(11-9-12)25(3,22)23/h4-11,20H,1-3H3
InChIKeyXZSDNCZJVIKWCI-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.04
Rot. Bonds3

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

4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18386151) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18386151
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2O)C1=O
InChIInChI=1S/C19H18O5S/c1-19(2)18(21)16(14-6-4-5-7-15(14)20)17(24-19)12-8-10-13(11-9-12)25(3,22)23/h4-11,20H,1-3H3
InChIKeyXZSDNCZJVIKWCI-UHFFFAOYSA-N
XLogP3.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18386151) is 4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2O)C1=O.
What is the InChIKey of 4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is XZSDNCZJVIKWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-19(2)18(21)16(14-6-4-5-7-15(14)20)17(24-19)12-8-10-13(11-9-12)25(3,22)23/h4-11,20H,1-3H3.
What are the key properties of 4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 358.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18386151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).