12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane

C14H24ClNO6S — CID 171348030

IUPAC12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane
SMILESO=S(=O)(CCCCl)N1CCC2(CC1)OOC1(CCCCC1)OO2
InChIInChI=1S/C14H24ClNO6S/c15-9-4-12-23(17,18)16-10-7-14(8-11-16)21-19-13(20-22-14)5-2-1-3-6-13/h1-12H2
InChIKeyQNSAKEPJNGWEQJ-UHFFFAOYSA-N
MW369.87 g/mol
LogP2.31
Rot. Bonds4

About 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane

12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane (PubChem CID 171348030) has the molecular formula C14H24ClNO6S and a molecular weight of 369.87 g/mol. Its IUPAC name is 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane.

Molecular Properties

Compound Name12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane
PubChem CID171348030
Molecular FormulaC14H24ClNO6S
Molecular Weight369.87 g/mol
Exact Mass369.10
IUPAC Name12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane
SMILESO=S(=O)(CCCCl)N1CCC2(CC1)OOC1(CCCCC1)OO2
InChIInChI=1S/C14H24ClNO6S/c15-9-4-12-23(17,18)16-10-7-14(8-11-16)21-19-13(20-22-14)5-2-1-3-6-13/h1-12H2
InChIKeyQNSAKEPJNGWEQJ-UHFFFAOYSA-N
XLogP2.31
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 52.31
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 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane?
The IUPAC name of 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane (CID 171348030) is 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane.
What is the SMILES notation for 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane?
The canonical SMILES for 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane is O=S(=O)(CCCCl)N1CCC2(CC1)OOC1(CCCCC1)OO2.
What is the InChIKey of 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane?
The InChIKey is QNSAKEPJNGWEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO6S/c15-9-4-12-23(17,18)16-10-7-14(8-11-16)21-19-13(20-22-14)5-2-1-3-6-13/h1-12H2.
What are the key properties of 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane?
12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane has a molecular weight of 369.87 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-chloropropylsulfonyl)-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane is sourced from PubChem (CID 171348030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).