bis(3-methylsulfonyloxypropyl)azanium

C8H20NO6S2+ — CID 24848203

IUPACbis(3-methylsulfonyloxypropyl)azanium
SMILESCS(=O)(=O)OCCC[NH2+]CCCOS(C)(=O)=O
InChIInChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3/p+1
InChIKeyDBIGHPPNXATHOF-UHFFFAOYSA-O
MW290.38 g/mol
LogP-1.72
Rot. Bonds10

About bis(3-methylsulfonyloxypropyl)azanium

bis(3-methylsulfonyloxypropyl)azanium (PubChem CID 24848203) has the molecular formula C8H20NO6S2+ and a molecular weight of 290.38 g/mol. Its IUPAC name is bis(3-methylsulfonyloxypropyl)azanium.

Molecular Properties

Compound Namebis(3-methylsulfonyloxypropyl)azanium
PubChem CID24848203
Molecular FormulaC8H20NO6S2+
Molecular Weight290.38 g/mol
Exact Mass290.07
IUPAC Namebis(3-methylsulfonyloxypropyl)azanium
SMILESCS(=O)(=O)OCCC[NH2+]CCCOS(C)(=O)=O
InChIInChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3/p+1
InChIKeyDBIGHPPNXATHOF-UHFFFAOYSA-O
XLogP-1.72
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylsulfonyloxypropyl)azanium?
The IUPAC name of bis(3-methylsulfonyloxypropyl)azanium (CID 24848203) is bis(3-methylsulfonyloxypropyl)azanium.
What is the SMILES notation for bis(3-methylsulfonyloxypropyl)azanium?
The canonical SMILES for bis(3-methylsulfonyloxypropyl)azanium is CS(=O)(=O)OCCC[NH2+]CCCOS(C)(=O)=O.
What is the InChIKey of bis(3-methylsulfonyloxypropyl)azanium?
The InChIKey is DBIGHPPNXATHOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3/p+1.
What are the key properties of bis(3-methylsulfonyloxypropyl)azanium?
bis(3-methylsulfonyloxypropyl)azanium has a molecular weight of 290.38 g/mol, XLogP of -1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylsulfonyloxypropyl)azanium is sourced from PubChem (CID 24848203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).