(4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate

C18H16O6S — CID 2831185

IUPAC(4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate
SMILESO=C(OC1CS(=O)(=O)CC1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O6S/c19-17(13-7-3-1-4-8-13)23-15-11-25(21,22)12-16(15)24-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyNZBKYQUZFSDQDZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.87
Rot. Bonds4

About (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate

(4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate (PubChem CID 2831185) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate
PubChem CID2831185
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name(4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate
SMILESO=C(OC1CS(=O)(=O)CC1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O6S/c19-17(13-7-3-1-4-8-13)23-15-11-25(21,22)12-16(15)24-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyNZBKYQUZFSDQDZ-UHFFFAOYSA-N
XLogP1.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate?
The IUPAC name of (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate (CID 2831185) is (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate is O=C(OC1CS(=O)(=O)CC1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate?
The InChIKey is NZBKYQUZFSDQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c19-17(13-7-3-1-4-8-13)23-15-11-25(21,22)12-16(15)24-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate?
(4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate has a molecular weight of 360.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-1,1-dioxothiolan-3-yl) benzoate is sourced from PubChem (CID 2831185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).