ethyl-dihydroxy-sulfoazanium

C2H8NO5S+ — CID 54500104

IUPACethyl-dihydroxy-sulfoazanium
SMILESCC[N+](O)(O)S(=O)(=O)O
InChIInChI=1S/C2H7NO5S/c1-2-3(4,5)9(6,7)8/h4-5H,2H2,1H3/p+1
InChIKeyIKSVCYXBBYXYJM-UHFFFAOYSA-O
MW158.15 g/mol
LogP-0.60
Rot. Bonds2

About ethyl-dihydroxy-sulfoazanium

ethyl-dihydroxy-sulfoazanium (PubChem CID 54500104) has the molecular formula C2H8NO5S+ and a molecular weight of 158.15 g/mol. Its IUPAC name is ethyl-dihydroxy-sulfoazanium.

Molecular Properties

Compound Nameethyl-dihydroxy-sulfoazanium
PubChem CID54500104
Molecular FormulaC2H8NO5S+
Molecular Weight158.15 g/mol
Exact Mass158.01
IUPAC Nameethyl-dihydroxy-sulfoazanium
SMILESCC[N+](O)(O)S(=O)(=O)O
InChIInChI=1S/C2H7NO5S/c1-2-3(4,5)9(6,7)8/h4-5H,2H2,1H3/p+1
InChIKeyIKSVCYXBBYXYJM-UHFFFAOYSA-O
XLogP-0.60
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

triethyl(sulfo)azanium
CID 54129973
CID 172802604
CID 172802604
methanesulfonic acid;triethyl(methyl)azanium
CID 87743130
cobalt;ethanesulfonic acid
CID 162463828
ethanesulfonic acid;hexahydrofluoride
CID 174503180
ethanesulfonic acid;zinc
CID 87105443
azane;ethanol;sulfurothioic O-acid
CID 175527325
butane;sulfur dioxide;sulfuric acid
CID 174729220
CID 87129852
CID 87129852
ethanesulfonic acid;propane-1,3-diol
CID 87127973
ethanol;sulfuric acid;hydrate
CID 86634241
ethanol;iron;sulfuric acid
CID 174907324

Frequently Asked Questions

What is the IUPAC name of ethyl-dihydroxy-sulfoazanium?
The IUPAC name of ethyl-dihydroxy-sulfoazanium (CID 54500104) is ethyl-dihydroxy-sulfoazanium.
What is the SMILES notation for ethyl-dihydroxy-sulfoazanium?
The canonical SMILES for ethyl-dihydroxy-sulfoazanium is CC[N+](O)(O)S(=O)(=O)O.
What is the InChIKey of ethyl-dihydroxy-sulfoazanium?
The InChIKey is IKSVCYXBBYXYJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C2H7NO5S/c1-2-3(4,5)9(6,7)8/h4-5H,2H2,1H3/p+1.
What are the key properties of ethyl-dihydroxy-sulfoazanium?
ethyl-dihydroxy-sulfoazanium has a molecular weight of 158.15 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dihydroxy-sulfoazanium is sourced from PubChem (CID 54500104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).