2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate

C6H15NO4S — CID 12981667

IUPAC2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate
SMILESC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO4S/c1-7(2,3)4-6(8)5-12(9,10)11/h6,8H,4-5H2,1-3H3
InChIKeyIBMDQWXLGAOSCU-UHFFFAOYSA-N
MW197.26 g/mol
LogP-1.40
Rot. Bonds4

About 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate

2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate (PubChem CID 12981667) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate
PubChem CID12981667
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate
SMILESC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO4S/c1-7(2,3)4-6(8)5-12(9,10)11/h6,8H,4-5H2,1-3H3
InChIKeyIBMDQWXLGAOSCU-UHFFFAOYSA-N
XLogP-1.40
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-(trimethylazaniumyl)propane-1-sulfonate?
The IUPAC name of 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate (CID 12981667) is 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate is C[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate?
The InChIKey is IBMDQWXLGAOSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c1-7(2,3)4-6(8)5-12(9,10)11/h6,8H,4-5H2,1-3H3.
What are the key properties of 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate?
2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate has a molecular weight of 197.26 g/mol, XLogP of -1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(trimethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 12981667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).