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

C5H11NO11S3 — CID 173394192

IUPAC1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate
SMILESC[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)(=O)[O-])S(=O)(=O)O
InChIInChI=1S/C5H11NO11S3/c1-6(2,3-18(9,10)11)5(4(7)8,19(12,13)14)20(15,16)17/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16,17)
InChIKeySFUDJYBALMUGMO-UHFFFAOYSA-N
MW357.34 g/mol
LogP-2.92
Rot. Bonds6

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

1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate (PubChem CID 173394192) has the molecular formula C5H11NO11S3 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate.

Molecular Properties

Compound Name1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate
PubChem CID173394192
Molecular FormulaC5H11NO11S3
Molecular Weight357.34 g/mol
Exact Mass356.95
IUPAC Name1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate
SMILESC[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)(=O)[O-])S(=O)(=O)O
InChIInChI=1S/C5H11NO11S3/c1-6(2,3-18(9,10)11)5(4(7)8,19(12,13)14)20(15,16)17/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16,17)
InChIKeySFUDJYBALMUGMO-UHFFFAOYSA-N
XLogP-2.92
TPSA203.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 5-2.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate?
The IUPAC name of 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate (CID 173394192) is 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate.
What is the SMILES notation for 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate?
The canonical SMILES for 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate is C[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)(=O)[O-])S(=O)(=O)O.
What is the InChIKey of 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate?
The InChIKey is SFUDJYBALMUGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO11S3/c1-6(2,3-18(9,10)11)5(4(7)8,19(12,13)14)20(15,16)17/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16,17).
What are the key properties of 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate?
1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate has a molecular weight of 357.34 g/mol, XLogP of -2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate is sourced from PubChem (CID 173394192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).