5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione

C13H14O5S — CID 54341444

IUPAC5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione
SMILESCC1(C)OC(=O)C(=O)C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H14O5S/c1-13(2)10(11(14)12(15)18-13)8-4-6-9(7-5-8)19(3,16)17/h4-7,10H,1-3H3
InChIKeyTZFOZEAYVCASOE-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.08
Rot. Bonds2

About 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione

5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione (PubChem CID 54341444) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione
PubChem CID54341444
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione
SMILESCC1(C)OC(=O)C(=O)C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H14O5S/c1-13(2)10(11(14)12(15)18-13)8-4-6-9(7-5-8)19(3,16)17/h4-7,10H,1-3H3
InChIKeyTZFOZEAYVCASOE-UHFFFAOYSA-N
XLogP1.08
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione?
The IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione (CID 54341444) is 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione?
The canonical SMILES for 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione is CC1(C)OC(=O)C(=O)C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione?
The InChIKey is TZFOZEAYVCASOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-13(2)10(11(14)12(15)18-13)8-4-6-9(7-5-8)19(3,16)17/h4-7,10H,1-3H3.
What are the key properties of 5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione?
5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione has a molecular weight of 282.32 g/mol, XLogP of 1.08, 2 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)oxolane-2,3-dione is sourced from PubChem (CID 54341444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).