6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one

C12H12O6S — CID 55182420

IUPAC6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one
SMILESO=C1COc2cc(OC3CS(=O)(=O)CC3O)ccc21
InChIInChI=1S/C12H12O6S/c13-9-4-17-11-3-7(1-2-8(9)11)18-12-6-19(15,16)5-10(12)14/h1-3,10,12,14H,4-6H2
InChIKeyRCYFHJNGFMACRF-UHFFFAOYSA-N
MW284.29 g/mol
LogP-0.20
Rot. Bonds2

About 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one

6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one (PubChem CID 55182420) has the molecular formula C12H12O6S and a molecular weight of 284.29 g/mol. Its IUPAC name is 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one.

Molecular Properties

Compound Name6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one
PubChem CID55182420
Molecular FormulaC12H12O6S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one
SMILESO=C1COc2cc(OC3CS(=O)(=O)CC3O)ccc21
InChIInChI=1S/C12H12O6S/c13-9-4-17-11-3-7(1-2-8(9)11)18-12-6-19(15,16)5-10(12)14/h1-3,10,12,14H,4-6H2
InChIKeyRCYFHJNGFMACRF-UHFFFAOYSA-N
XLogP-0.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one?
The IUPAC name of 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one (CID 55182420) is 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one.
What is the SMILES notation for 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one?
The canonical SMILES for 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one is O=C1COc2cc(OC3CS(=O)(=O)CC3O)ccc21.
What is the InChIKey of 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one?
The InChIKey is RCYFHJNGFMACRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S/c13-9-4-17-11-3-7(1-2-8(9)11)18-12-6-19(15,16)5-10(12)14/h1-3,10,12,14H,4-6H2.
What are the key properties of 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one?
6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one has a molecular weight of 284.29 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one is sourced from PubChem (CID 55182420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).