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

C19H18O5S — CID 18385817

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

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

4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385817) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385817
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(O)cc2)C1=O
InChIInChI=1S/C19H18O5S/c1-19(2)18(21)16(12-4-8-14(20)9-5-12)17(24-19)13-6-10-15(11-7-13)25(3,22)23/h4-11,20H,1-3H3
InChIKeyZMZGEDZAHRNXCD-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385817) is 4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(O)cc2)C1=O.
What is the InChIKey of 4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is ZMZGEDZAHRNXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-19(2)18(21)16(12-4-8-14(20)9-5-12)17(24-19)13-6-10-15(11-7-13)25(3,22)23/h4-11,20H,1-3H3.
What are the key properties of 4-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(4-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-(4-hydroxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).