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

C16H29NO6S — CID 171354934

IUPAC3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESCCCCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2
InChIInChI=1S/C16H29NO6S/c1-2-3-14-24(18,19)17-12-10-16(11-13-17)22-20-15(21-23-16)8-6-4-5-7-9-15/h2-14H2,1H3
InChIKeyTYIGDMHPPGROPL-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.87
Rot. Bonds4

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

3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (PubChem CID 171354934) has the molecular formula C16H29NO6S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.

Molecular Properties

Compound Name3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
PubChem CID171354934
Molecular FormulaC16H29NO6S
Molecular Weight363.48 g/mol
Exact Mass363.17
IUPAC Name3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESCCCCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2
InChIInChI=1S/C16H29NO6S/c1-2-3-14-24(18,19)17-12-10-16(11-13-17)22-20-15(21-23-16)8-6-4-5-7-9-15/h2-14H2,1H3
InChIKeyTYIGDMHPPGROPL-UHFFFAOYSA-N
XLogP2.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.87
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-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The IUPAC name of 3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (CID 171354934) is 3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.
What is the SMILES notation for 3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The canonical SMILES for 3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is CCCCS(=O)(=O)N1CCC2(CC1)OOC1(CCCCCC1)OO2.
What is the InChIKey of 3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The InChIKey is TYIGDMHPPGROPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6S/c1-2-3-14-24(18,19)17-12-10-16(11-13-17)22-20-15(21-23-16)8-6-4-5-7-9-15/h2-14H2,1H3.
What are the key properties of 3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane has a molecular weight of 363.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is sourced from PubChem (CID 171354934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).