[9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate

C11H20O8S2 — CID 57486346

IUPAC[9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(COS(C)(=O)=O)C2(C1)OCCO2
InChIInChI=1S/C11H20O8S2/c1-20(12,13)18-7-9-5-10(8-19-21(2,14)15)11(6-9)16-3-4-17-11/h9-10H,3-8H2,1-2H3
InChIKeyAKTJAGOCKZUPKQ-UHFFFAOYSA-N
MW344.41 g/mol
LogP-0.29
Rot. Bonds6

About [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate

[9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate (PubChem CID 57486346) has the molecular formula C11H20O8S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate
PubChem CID57486346
Molecular FormulaC11H20O8S2
Molecular Weight344.41 g/mol
Exact Mass344.06
IUPAC Name[9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(COS(C)(=O)=O)C2(C1)OCCO2
InChIInChI=1S/C11H20O8S2/c1-20(12,13)18-7-9-5-10(8-19-21(2,14)15)11(6-9)16-3-4-17-11/h9-10H,3-8H2,1-2H3
InChIKeyAKTJAGOCKZUPKQ-UHFFFAOYSA-N
XLogP-0.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-0.29
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 [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate?
The IUPAC name of [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate (CID 57486346) is [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate.
What is the SMILES notation for [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate?
The canonical SMILES for [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CC(COS(C)(=O)=O)C2(C1)OCCO2.
What is the InChIKey of [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate?
The InChIKey is AKTJAGOCKZUPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O8S2/c1-20(12,13)18-7-9-5-10(8-19-21(2,14)15)11(6-9)16-3-4-17-11/h9-10H,3-8H2,1-2H3.
What are the key properties of [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate?
[9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate has a molecular weight of 344.41 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate is sourced from PubChem (CID 57486346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).