5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one

C19H18O4S — CID 142108644

IUPAC5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one
SMILESCS(=O)c1ccc(C2=C(Oc3ccccc3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C19H18O4S/c1-19(2)16(13-9-11-15(12-10-13)24(3)21)17(18(20)23-19)22-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyGSZOTGJHOHSPSP-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.55
Rot. Bonds4

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

5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one (PubChem CID 142108644) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one
PubChem CID142108644
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one
SMILESCS(=O)c1ccc(C2=C(Oc3ccccc3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C19H18O4S/c1-19(2)16(13-9-11-15(12-10-13)24(3)21)17(18(20)23-19)22-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyGSZOTGJHOHSPSP-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one?
The IUPAC name of 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one (CID 142108644) is 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one?
The canonical SMILES for 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one is CS(=O)c1ccc(C2=C(Oc3ccccc3)C(=O)OC2(C)C)cc1.
What is the InChIKey of 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one?
The InChIKey is GSZOTGJHOHSPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-19(2)16(13-9-11-15(12-10-13)24(3)21)17(18(20)23-19)22-14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one?
5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(4-methylsulfinylphenyl)-3-phenoxyfuran-2-one is sourced from PubChem (CID 142108644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).