4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one

C19H17ClO3S — CID 10044101

IUPAC4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
SMILESCS(=O)c1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H17ClO3S/c1-19(2)18(21)16(13-5-4-6-14(20)11-13)17(23-19)12-7-9-15(10-8-12)24(3)22/h4-11H,1-3H3
InChIKeyKGAKMGAGWMZPAL-UHFFFAOYSA-N
MW360.86 g/mol
LogP4.32
Rot. Bonds3

About 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one

4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one (PubChem CID 10044101) has the molecular formula C19H17ClO3S and a molecular weight of 360.86 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
PubChem CID10044101
Molecular FormulaC19H17ClO3S
Molecular Weight360.86 g/mol
Exact Mass360.06
IUPAC Name4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
SMILESCS(=O)c1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H17ClO3S/c1-19(2)18(21)16(13-5-4-6-14(20)11-13)17(23-19)12-7-9-15(10-8-12)24(3)22/h4-11H,1-3H3
InChIKeyKGAKMGAGWMZPAL-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The IUPAC name of 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one (CID 10044101) is 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one is CS(=O)c1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The InChIKey is KGAKMGAGWMZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO3S/c1-19(2)18(21)16(13-5-4-6-14(20)11-13)17(23-19)12-7-9-15(10-8-12)24(3)22/h4-11H,1-3H3.
What are the key properties of 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one has a molecular weight of 360.86 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one is sourced from PubChem (CID 10044101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).