3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate

C17H16O4S — CID 143153532

IUPAC3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate
SMILESCS(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.O
InChIInChI=1S/C17H14O3S.H2O/c1-21(19)14-9-7-12(8-10-14)15-11-20-17(18)16(15)13-5-3-2-4-6-13;/h2-10H,11H2,1H3;1H2
InChIKeyYMXNBOUVQLWPGL-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.07
Rot. Bonds3

About 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate

3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate (PubChem CID 143153532) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate.

Molecular Properties

Compound Name3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate
PubChem CID143153532
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate
SMILESCS(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.O
InChIInChI=1S/C17H14O3S.H2O/c1-21(19)14-9-7-12(8-10-14)15-11-20-17(18)16(15)13-5-3-2-4-6-13;/h2-10H,11H2,1H3;1H2
InChIKeyYMXNBOUVQLWPGL-UHFFFAOYSA-N
XLogP2.07
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate 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 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate?
The IUPAC name of 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate (CID 143153532) is 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate.
What is the SMILES notation for 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate?
The canonical SMILES for 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate is CS(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.O.
What is the InChIKey of 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate?
The InChIKey is YMXNBOUVQLWPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S.H2O/c1-21(19)14-9-7-12(8-10-14)15-11-20-17(18)16(15)13-5-3-2-4-6-13;/h2-10H,11H2,1H3;1H2.
What are the key properties of 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate?
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate has a molecular weight of 316.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate is sourced from PubChem (CID 143153532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).