2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate

C5H11NO6S — CID 22056772

IUPAC2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)C(O)(C(=O)[O-])S(=O)(=O)O
InChIInChI=1S/C5H11NO6S/c1-6(2,3)5(9,4(7)8)13(10,11)12/h9H,1-3H3,(H-,7,8,10,11,12)
InChIKeyGKXAMKYZRHBUIH-UHFFFAOYSA-N
MW213.21 g/mol
LogP-3.02
Rot. Bonds3

About 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate

2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate (PubChem CID 22056772) has the molecular formula C5H11NO6S and a molecular weight of 213.21 g/mol. Its IUPAC name is 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate
PubChem CID22056772
Molecular FormulaC5H11NO6S
Molecular Weight213.21 g/mol
Exact Mass213.03
IUPAC Name2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)C(O)(C(=O)[O-])S(=O)(=O)O
InChIInChI=1S/C5H11NO6S/c1-6(2,3)5(9,4(7)8)13(10,11)12/h9H,1-3H3,(H-,7,8,10,11,12)
InChIKeyGKXAMKYZRHBUIH-UHFFFAOYSA-N
XLogP-3.02
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 5-3.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-sulfo-2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate (CID 22056772) is 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate is C[N+](C)(C)C(O)(C(=O)[O-])S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate?
The InChIKey is GKXAMKYZRHBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO6S/c1-6(2,3)5(9,4(7)8)13(10,11)12/h9H,1-3H3,(H-,7,8,10,11,12).
What are the key properties of 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate?
2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate has a molecular weight of 213.21 g/mol, XLogP of -3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 22056772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).