5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one

C16H18O5S — CID 15542188

IUPAC5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one
SMILESC=C(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C16H18O5S/c1-10(2)20-14-13(16(3,4)21-15(14)17)11-6-8-12(9-7-11)22(5,18)19/h6-9H,1H2,2-5H3
InChIKeyGHCJWJABTJFQOL-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.69
Rot. Bonds4

About 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one

5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one (PubChem CID 15542188) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one
PubChem CID15542188
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one
SMILESC=C(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C16H18O5S/c1-10(2)20-14-13(16(3,4)21-15(14)17)11-6-8-12(9-7-11)22(5,18)19/h6-9H,1H2,2-5H3
InChIKeyGHCJWJABTJFQOL-UHFFFAOYSA-N
XLogP2.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 15542199
5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one
CID 22002642
5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one
CID 20649820
3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 54491619
3-[[1-(fluoromethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 15542201
3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 54096180
3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 54405650
4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
CID 18969779
4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385727
3-(3,4-difluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 21472758
4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
CID 10156493
3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one
CID 54102452

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one?
The IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one (CID 15542188) is 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one?
The canonical SMILES for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one is C=C(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.
What is the InChIKey of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one?
The InChIKey is GHCJWJABTJFQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c1-10(2)20-14-13(16(3,4)21-15(14)17)11-6-8-12(9-7-11)22(5,18)19/h6-9H,1H2,2-5H3.
What are the key properties of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one?
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one has a molecular weight of 322.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one is sourced from PubChem (CID 15542188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).