3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane

C14H25NO6S — CID 171358085

IUPAC3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESCCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2
InChIInChI=1S/C14H25NO6S/c1-2-22(16,17)15-11-9-14(10-12-15)20-18-13(19-21-14)7-5-3-4-6-8-13/h2-12H2,1H3
InChIKeyRYIPJAFKHKXGLK-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.09
Rot. Bonds2

About 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane

3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (PubChem CID 171358085) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.

Molecular Properties

Compound Name3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
PubChem CID171358085
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Name3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESCCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2
InChIInChI=1S/C14H25NO6S/c1-2-22(16,17)15-11-9-14(10-12-15)20-18-13(19-21-14)7-5-3-4-6-8-13/h2-12H2,1H3
InChIKeyRYIPJAFKHKXGLK-UHFFFAOYSA-N
XLogP2.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The IUPAC name of 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (CID 171358085) is 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.
What is the SMILES notation for 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The canonical SMILES for 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is CCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2.
What is the InChIKey of 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The InChIKey is RYIPJAFKHKXGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6S/c1-2-22(16,17)15-11-9-14(10-12-15)20-18-13(19-21-14)7-5-3-4-6-8-13/h2-12H2,1H3.
What are the key properties of 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane has a molecular weight of 335.42 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is sourced from PubChem (CID 171358085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).