azanium 3-hydroxy-3-propoxypropane-1-sulfonate

C6H17NO5S — CID 141430507

IUPACazanium 3-hydroxy-3-propoxypropane-1-sulfonate
SMILESCCCOC(O)CCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C6H14O5S.H3N/c1-2-4-11-6(7)3-5-12(8,9)10;/h6-7H,2-5H2,1H3,(H,8,9,10);1H3
InChIKeyXJNQDTKYGOIMCT-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.04
Rot. Bonds6

About azanium 3-hydroxy-3-propoxypropane-1-sulfonate

azanium 3-hydroxy-3-propoxypropane-1-sulfonate (PubChem CID 141430507) has the molecular formula C6H17NO5S and a molecular weight of 215.27 g/mol. Its IUPAC name is azanium 3-hydroxy-3-propoxypropane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3-hydroxy-3-propoxypropane-1-sulfonate
PubChem CID141430507
Molecular FormulaC6H17NO5S
Molecular Weight215.27 g/mol
Exact Mass215.08
IUPAC Nameazanium 3-hydroxy-3-propoxypropane-1-sulfonate
SMILESCCCOC(O)CCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C6H14O5S.H3N/c1-2-4-11-6(7)3-5-12(8,9)10;/h6-7H,2-5H2,1H3,(H,8,9,10);1H3
InChIKeyXJNQDTKYGOIMCT-UHFFFAOYSA-N
XLogP0.04
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.04
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-propoxypropane-1-sulfonic acid
CID 141264986
sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 87510580
sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate
CID 141171179
1-propoxypropan-1-ol;hydrate
CID 174406445
3-amino-4-decoxy-4-oxobutane-1-sulfonate
CID 140645560
lithium propane-1-sulfonate
CID 131984534
lithium 3-methylbutane-1-sulfonate
CID 122481809
dimethyltin;1-propoxypropan-1-ol
CID 174652896
3-methylpentane-1-sulfonate
CID 22945238
sodium 3-butylheptane-1-sulfonate
CID 175269383
sodium 3-ethoxydodecane-1-sulfonate
CID 175686206
potassium propane-1-sulfonate
CID 23693600

Frequently Asked Questions

What is the IUPAC name of azanium 3-hydroxy-3-propoxypropane-1-sulfonate?
The IUPAC name of azanium 3-hydroxy-3-propoxypropane-1-sulfonate (CID 141430507) is azanium 3-hydroxy-3-propoxypropane-1-sulfonate.
What is the SMILES notation for azanium 3-hydroxy-3-propoxypropane-1-sulfonate?
The canonical SMILES for azanium 3-hydroxy-3-propoxypropane-1-sulfonate is CCCOC(O)CCS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-hydroxy-3-propoxypropane-1-sulfonate?
The InChIKey is XJNQDTKYGOIMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S.H3N/c1-2-4-11-6(7)3-5-12(8,9)10;/h6-7H,2-5H2,1H3,(H,8,9,10);1H3.
What are the key properties of azanium 3-hydroxy-3-propoxypropane-1-sulfonate?
azanium 3-hydroxy-3-propoxypropane-1-sulfonate has a molecular weight of 215.27 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-hydroxy-3-propoxypropane-1-sulfonate is sourced from PubChem (CID 141430507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).