3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid

C9H12O9S2 — CID 90246297

IUPAC3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C9H12O9S2/c10-6(1-2-19(11,12)13)17-7-4-3-5-8(16-4)9(7)18-20(5,14)15/h4-5,7-9H,1-3H2,(H,11,12,13)
InChIKeySSECYNOLKUDEQM-UHFFFAOYSA-N
MW328.32 g/mol
LogP-1.56
Rot. Bonds4

About 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid

3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid (PubChem CID 90246297) has the molecular formula C9H12O9S2 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid
PubChem CID90246297
Molecular FormulaC9H12O9S2
Molecular Weight328.32 g/mol
Exact Mass327.99
IUPAC Name3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C9H12O9S2/c10-6(1-2-19(11,12)13)17-7-4-3-5-8(16-4)9(7)18-20(5,14)15/h4-5,7-9H,1-3H2,(H,11,12,13)
InChIKeySSECYNOLKUDEQM-UHFFFAOYSA-N
XLogP-1.56
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid (CID 90246297) is 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid is O=C(CCS(=O)(=O)O)OC1C2CC3C(O2)C1OS3(=O)=O.
What is the InChIKey of 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid?
The InChIKey is SSECYNOLKUDEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9S2/c10-6(1-2-19(11,12)13)17-7-4-3-5-8(16-4)9(7)18-20(5,14)15/h4-5,7-9H,1-3H2,(H,11,12,13).
What are the key properties of 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid?
3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid has a molecular weight of 328.32 g/mol, XLogP of -1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 90246297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).