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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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).