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

C19H17ClO5S — CID 10363144

IUPAC3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17ClO5S/c1-19(2)16(12-4-10-15(11-5-12)26(3,22)23)17(18(21)25-19)24-14-8-6-13(20)7-9-14/h4-11H,1-3H3
InChIKeySSUJSRHMLFBGKA-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.87
Rot. Bonds4

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

3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 10363144) has the molecular formula C19H17ClO5S and a molecular weight of 392.86 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID10363144
Molecular FormulaC19H17ClO5S
Molecular Weight392.86 g/mol
Exact Mass392.05
IUPAC Name3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17ClO5S/c1-19(2)16(12-4-10-15(11-5-12)26(3,22)23)17(18(21)25-19)24-14-8-6-13(20)7-9-14/h4-11H,1-3H3
InChIKeySSUJSRHMLFBGKA-UHFFFAOYSA-N
XLogP3.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 10363144) is 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Oc2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is SSUJSRHMLFBGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO5S/c1-19(2)16(12-4-10-15(11-5-12)26(3,22)23)17(18(21)25-19)24-14-8-6-13(20)7-9-14/h4-11H,1-3H3.
What are the key properties of 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 392.86 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 10363144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).