ethyl-tris(methylsulfonyl)azanium

C5H14NO6S3+ — CID 87861787

IUPACethyl-tris(methylsulfonyl)azanium
SMILESCC[N+](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C5H14NO6S3/c1-5-6(13(2,7)8,14(3,9)10)15(4,11)12/h5H2,1-4H3/q+1
InChIKeyJIXDFLMUEQSTPJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP-1.30
Rot. Bonds4

About ethyl-tris(methylsulfonyl)azanium

ethyl-tris(methylsulfonyl)azanium (PubChem CID 87861787) has the molecular formula C5H14NO6S3+ and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl-tris(methylsulfonyl)azanium.

Molecular Properties

Compound Nameethyl-tris(methylsulfonyl)azanium
PubChem CID87861787
Molecular FormulaC5H14NO6S3+
Molecular Weight280.37 g/mol
Exact Mass280.00
IUPAC Nameethyl-tris(methylsulfonyl)azanium
SMILESCC[N+](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C5H14NO6S3/c1-5-6(13(2,7)8,14(3,9)10)15(4,11)12/h5H2,1-4H3/q+1
InChIKeyJIXDFLMUEQSTPJ-UHFFFAOYSA-N
XLogP-1.30
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-tris(methylsulfonyl)azanium?
The IUPAC name of ethyl-tris(methylsulfonyl)azanium (CID 87861787) is ethyl-tris(methylsulfonyl)azanium.
What is the SMILES notation for ethyl-tris(methylsulfonyl)azanium?
The canonical SMILES for ethyl-tris(methylsulfonyl)azanium is CC[N+](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of ethyl-tris(methylsulfonyl)azanium?
The InChIKey is JIXDFLMUEQSTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO6S3/c1-5-6(13(2,7)8,14(3,9)10)15(4,11)12/h5H2,1-4H3/q+1.
What are the key properties of ethyl-tris(methylsulfonyl)azanium?
ethyl-tris(methylsulfonyl)azanium has a molecular weight of 280.37 g/mol, XLogP of -1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-tris(methylsulfonyl)azanium is sourced from PubChem (CID 87861787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).