[4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate

C16H16O8S3 — CID 3093517

IUPAC[4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
SMILESO=S1(=O)CC(OS(=O)(=O)c2ccccc2)C(OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H16O8S3/c17-25(18)11-15(23-26(19,20)13-7-3-1-4-8-13)16(12-25)24-27(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyCXJFKXKGNJXNJE-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.96
Rot. Bonds6

About [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate

[4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate (PubChem CID 3093517) has the molecular formula C16H16O8S3 and a molecular weight of 432.50 g/mol. Its IUPAC name is [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate.

Molecular Properties

Compound Name[4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
PubChem CID3093517
Molecular FormulaC16H16O8S3
Molecular Weight432.50 g/mol
Exact Mass432.00
IUPAC Name[4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
SMILESO=S1(=O)CC(OS(=O)(=O)c2ccccc2)C(OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H16O8S3/c17-25(18)11-15(23-26(19,20)13-7-3-1-4-8-13)16(12-25)24-27(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyCXJFKXKGNJXNJE-UHFFFAOYSA-N
XLogP0.96
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate?
The IUPAC name of [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate (CID 3093517) is [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate.
What is the SMILES notation for [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate?
The canonical SMILES for [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate is O=S1(=O)CC(OS(=O)(=O)c2ccccc2)C(OS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate?
The InChIKey is CXJFKXKGNJXNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8S3/c17-25(18)11-15(23-26(19,20)13-7-3-1-4-8-13)16(12-25)24-27(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate?
[4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate has a molecular weight of 432.50 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate is sourced from PubChem (CID 3093517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).