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

C17H22O5S — CID 19361705

IUPAC3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCCC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C17H22O5S/c1-6-11(2)21-15-14(17(3,4)22-16(15)18)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3
InChIKeyBIXWNJAOOLPDOM-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.95
Rot. Bonds5

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

3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 19361705) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID19361705
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCCC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C17H22O5S/c1-6-11(2)21-15-14(17(3,4)22-16(15)18)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3
InChIKeyBIXWNJAOOLPDOM-UHFFFAOYSA-N
XLogP2.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-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 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 19361705) is 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CCC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.
What is the InChIKey of 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is BIXWNJAOOLPDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-6-11(2)21-15-14(17(3,4)22-16(15)18)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3.
What are the key properties of 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 338.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 19361705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).