3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane

C15H26ClNO6S — CID 171356739

IUPAC3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESO=S(=O)(CCCCl)N1CCC2(CC1)OOC1(CCCCCC1)OO2
InChIInChI=1S/C15H26ClNO6S/c16-10-5-13-24(18,19)17-11-8-15(9-12-17)22-20-14(21-23-15)6-3-1-2-4-7-14/h1-13H2
InChIKeyXUNZCQOJMZMZOD-UHFFFAOYSA-N
MW383.89 g/mol
LogP2.70
Rot. Bonds4

About 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane

3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (PubChem CID 171356739) has the molecular formula C15H26ClNO6S and a molecular weight of 383.89 g/mol. Its IUPAC name is 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.

Molecular Properties

Compound Name3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
PubChem CID171356739
Molecular FormulaC15H26ClNO6S
Molecular Weight383.89 g/mol
Exact Mass383.12
IUPAC Name3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESO=S(=O)(CCCCl)N1CCC2(CC1)OOC1(CCCCCC1)OO2
InChIInChI=1S/C15H26ClNO6S/c16-10-5-13-24(18,19)17-11-8-15(9-12-17)22-20-14(21-23-15)6-3-1-2-4-7-14/h1-13H2
InChIKeyXUNZCQOJMZMZOD-UHFFFAOYSA-N
XLogP2.70
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.89
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The IUPAC name of 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (CID 171356739) is 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.
What is the SMILES notation for 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The canonical SMILES for 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is O=S(=O)(CCCCl)N1CCC2(CC1)OOC1(CCCCCC1)OO2.
What is the InChIKey of 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The InChIKey is XUNZCQOJMZMZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO6S/c16-10-5-13-24(18,19)17-11-8-15(9-12-17)22-20-14(21-23-15)6-3-1-2-4-7-14/h1-13H2.
What are the key properties of 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane has a molecular weight of 383.89 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is sourced from PubChem (CID 171356739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).