1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate

C5H11NO10S3 — CID 173394184

IUPAC1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate
SMILESC[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C5H11NO10S3/c1-6(2,3-18(11,12)13)5(4(7)8,17(9)10)19(14,15)16/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16)
InChIKeyASCAPIPYITXCFU-UHFFFAOYSA-N
MW341.34 g/mol
LogP-2.59
Rot. Bonds6

About 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate

1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate (PubChem CID 173394184) has the molecular formula C5H11NO10S3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate.

Molecular Properties

Compound Name1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate
PubChem CID173394184
Molecular FormulaC5H11NO10S3
Molecular Weight341.34 g/mol
Exact Mass340.95
IUPAC Name1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate
SMILESC[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C5H11NO10S3/c1-6(2,3-18(11,12)13)5(4(7)8,17(9)10)19(14,15)16/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16)
InChIKeyASCAPIPYITXCFU-UHFFFAOYSA-N
XLogP-2.59
TPSA186.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 5-2.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate?
The IUPAC name of 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate (CID 173394184) is 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate.
What is the SMILES notation for 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate?
The canonical SMILES for 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate is C[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)O)S(=O)(=O)[O-].
What is the InChIKey of 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate?
The InChIKey is ASCAPIPYITXCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO10S3/c1-6(2,3-18(11,12)13)5(4(7)8,17(9)10)19(14,15)16/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16).
What are the key properties of 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate?
1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate has a molecular weight of 341.34 g/mol, XLogP of -2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate is sourced from PubChem (CID 173394184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).