4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid

C18H20O9S2 — CID 164731934

IUPAC4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid
SMILESCC(C)(O)C1C2SC3C(OC(=O)C31)C2OCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H20O9S2/c1-18(2,21)12-11-15-14(27-17(11)20)13(16(12)28-15)25-7-10(19)26-8-3-5-9(6-4-8)29(22,23)24/h3-6,11-16,21H,7H2,1-2H3,(H,22,23,24)
InChIKeyRCJJYLWPERJDCL-UHFFFAOYSA-N
MW444.48 g/mol
LogP0.65
Rot. Bonds6

About 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid

4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid (PubChem CID 164731934) has the molecular formula C18H20O9S2 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid
PubChem CID164731934
Molecular FormulaC18H20O9S2
Molecular Weight444.48 g/mol
Exact Mass444.05
IUPAC Name4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid
SMILESCC(C)(O)C1C2SC3C(OC(=O)C31)C2OCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H20O9S2/c1-18(2,21)12-11-15-14(27-17(11)20)13(16(12)28-15)25-7-10(19)26-8-3-5-9(6-4-8)29(22,23)24/h3-6,11-16,21H,7H2,1-2H3,(H,22,23,24)
InChIKeyRCJJYLWPERJDCL-UHFFFAOYSA-N
XLogP0.65
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid (CID 164731934) is 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid is CC(C)(O)C1C2SC3C(OC(=O)C31)C2OCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid?
The InChIKey is RCJJYLWPERJDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O9S2/c1-18(2,21)12-11-15-14(27-17(11)20)13(16(12)28-15)25-7-10(19)26-8-3-5-9(6-4-8)29(22,23)24/h3-6,11-16,21H,7H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid?
4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid has a molecular weight of 444.48 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid is sourced from PubChem (CID 164731934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).