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

C15H27NO6S — CID 171346621

IUPAC3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESCCCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2
InChIInChI=1S/C15H27NO6S/c1-2-13-23(17,18)16-11-9-15(10-12-16)21-19-14(20-22-15)7-5-3-4-6-8-14/h2-13H2,1H3
InChIKeyOESQTAGKDISNTH-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.48
Rot. Bonds3

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

3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (PubChem CID 171346621) has the molecular formula C15H27NO6S and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.

Molecular Properties

Compound Name3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
PubChem CID171346621
Molecular FormulaC15H27NO6S
Molecular Weight349.45 g/mol
Exact Mass349.16
IUPAC Name3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESCCCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2
InChIInChI=1S/C15H27NO6S/c1-2-13-23(17,18)16-11-9-15(10-12-16)21-19-14(20-22-15)7-5-3-4-6-8-14/h2-13H2,1H3
InChIKeyOESQTAGKDISNTH-UHFFFAOYSA-N
XLogP2.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.48
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-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The IUPAC name of 3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (CID 171346621) is 3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.
What is the SMILES notation for 3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The canonical SMILES for 3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is CCCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2.
What is the InChIKey of 3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The InChIKey is OESQTAGKDISNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6S/c1-2-13-23(17,18)16-11-9-15(10-12-16)21-19-14(20-22-15)7-5-3-4-6-8-14/h2-13H2,1H3.
What are the key properties of 3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane has a molecular weight of 349.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is sourced from PubChem (CID 171346621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).