2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate

C5H11NO8S2 — CID 88622138

IUPAC2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate
SMILESC[N+](C)(C)C(C(=O)O)(S(=O)(=O)[O-])S(=O)(=O)O
InChIInChI=1S/C5H11NO8S2/c1-6(2,3)5(4(7)8,15(9,10)11)16(12,13)14/h1-3H3,(H2-,7,8,9,10,11,12,13,14)
InChIKeyGFACKLMMIQOANI-UHFFFAOYSA-N
MW277.28 g/mol
LogP-2.14
Rot. Bonds4

About 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate

2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate (PubChem CID 88622138) has the molecular formula C5H11NO8S2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Name2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate
PubChem CID88622138
Molecular FormulaC5H11NO8S2
Molecular Weight277.28 g/mol
Exact Mass276.99
IUPAC Name2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate
SMILESC[N+](C)(C)C(C(=O)O)(S(=O)(=O)[O-])S(=O)(=O)O
InChIInChI=1S/C5H11NO8S2/c1-6(2,3)5(4(7)8,15(9,10)11)16(12,13)14/h1-3H3,(H2-,7,8,9,10,11,12,13,14)
InChIKeyGFACKLMMIQOANI-UHFFFAOYSA-N
XLogP-2.14
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-2.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate?
The IUPAC name of 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate (CID 88622138) is 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate.
What is the SMILES notation for 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate?
The canonical SMILES for 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate is C[N+](C)(C)C(C(=O)O)(S(=O)(=O)[O-])S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate?
The InChIKey is GFACKLMMIQOANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO8S2/c1-6(2,3)5(4(7)8,15(9,10)11)16(12,13)14/h1-3H3,(H2-,7,8,9,10,11,12,13,14).
What are the key properties of 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate?
2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate has a molecular weight of 277.28 g/mol, XLogP of -2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate is sourced from PubChem (CID 88622138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).