(2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate

C18H12O7S — CID 3889904

IUPAC(2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(OC1CCOC1=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O7S/c19-16-11-3-1-2-4-14(11)26(22,23)15-9-10(5-6-12(15)16)17(20)25-13-7-8-24-18(13)21/h1-6,9,13H,7-8H2
InChIKeyHRBAHDHBVKYLET-UHFFFAOYSA-N
MW372.35 g/mol
LogP1.54
Rot. Bonds2

About (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate

(2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 3889904) has the molecular formula C18H12O7S and a molecular weight of 372.35 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID3889904
Molecular FormulaC18H12O7S
Molecular Weight372.35 g/mol
Exact Mass372.03
IUPAC Name(2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(OC1CCOC1=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O7S/c19-16-11-3-1-2-4-14(11)26(22,23)15-9-10(5-6-12(15)16)17(20)25-13-7-8-24-18(13)21/h1-6,9,13H,7-8H2
InChIKeyHRBAHDHBVKYLET-UHFFFAOYSA-N
XLogP1.54
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate (CID 3889904) is (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate is O=C(OC1CCOC1=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is HRBAHDHBVKYLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O7S/c19-16-11-3-1-2-4-14(11)26(22,23)15-9-10(5-6-12(15)16)17(20)25-13-7-8-24-18(13)21/h1-6,9,13H,7-8H2.
What are the key properties of (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate?
(2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 372.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 3889904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).