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

C17H20O5S — CID 15521081

IUPAC3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OC2CCC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20O5S/c1-17(2)14(11-7-9-13(10-8-11)23(3,19)20)15(16(18)22-17)21-12-5-4-6-12/h7-10,12H,4-6H2,1-3H3
InChIKeyFEOYFLSIRFBESM-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.71
Rot. Bonds4

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

3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 15521081) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID15521081
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OC2CCC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20O5S/c1-17(2)14(11-7-9-13(10-8-11)23(3,19)20)15(16(18)22-17)21-12-5-4-6-12/h7-10,12H,4-6H2,1-3H3
InChIKeyFEOYFLSIRFBESM-UHFFFAOYSA-N
XLogP2.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Firocoxib
CID 208910
3-(1-Cyclopropyl-ethoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9819804
5,5-Dimethyl-3-(1-methylethoxy)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone
CID 9840237
5-Ethyl-3-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 9905875
3-Cyclohexyloxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9925288
MQ2PE7Jmc5
CID 10088506
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
3-Cyclopentyloxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 15521080
3-(1-Ethyl-propoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 17880562
3-sec-Butoxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 19361705
sodium 2-[(Z)-[(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-ylidene]amino]oxyacetate
CID 23669263
sodium 2-[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 44402271

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 15521081) is 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(OC2CCC2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is FEOYFLSIRFBESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-17(2)14(11-7-9-13(10-8-11)23(3,19)20)15(16(18)22-17)21-12-5-4-6-12/h7-10,12H,4-6H2,1-3H3.
What are the key properties of 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 336.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 15521081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).