5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one

C13H14O5S — CID 107684093

IUPAC5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OC3CS(=O)(=O)CC3O)ccc21
InChIInChI=1S/C13H14O5S/c14-11-4-1-8-5-9(2-3-10(8)11)18-13-7-19(16,17)6-12(13)15/h2-3,5,12-13,15H,1,4,6-7H2
InChIKeySXDLFLZNAMVKRH-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.35
Rot. Bonds2

About 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one

5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one (PubChem CID 107684093) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one
PubChem CID107684093
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OC3CS(=O)(=O)CC3O)ccc21
InChIInChI=1S/C13H14O5S/c14-11-4-1-8-5-9(2-3-10(8)11)18-13-7-19(16,17)6-12(13)15/h2-3,5,12-13,15H,1,4,6-7H2
InChIKeySXDLFLZNAMVKRH-UHFFFAOYSA-N
XLogP0.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one?
The IUPAC name of 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one (CID 107684093) is 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one is O=C1CCc2cc(OC3CS(=O)(=O)CC3O)ccc21.
What is the InChIKey of 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one?
The InChIKey is SXDLFLZNAMVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c14-11-4-1-8-5-9(2-3-10(8)11)18-13-7-19(16,17)6-12(13)15/h2-3,5,12-13,15H,1,4,6-7H2.
What are the key properties of 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one?
5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one has a molecular weight of 282.32 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 107684093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).