trisodium;3-phosphonatopropane-1-sulfonate

C3H6Na3O6PS — CID 59119580

IUPACtrisodium;3-phosphonatopropane-1-sulfonate
SMILESO=P([O-])([O-])CCCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C3H9O6PS.3Na/c4-10(5,6)2-1-3-11(7,8)9;;;/h1-3H2,(H2,4,5,6)(H,7,8,9);;;/q;3*+1/p-3
InChIKeySPRCZDSLXBHGGW-UHFFFAOYSA-K
MW270.09 g/mol
LogP-11.15
Rot. Bonds4

About trisodium;3-phosphonatopropane-1-sulfonate

trisodium;3-phosphonatopropane-1-sulfonate (PubChem CID 59119580) has the molecular formula C3H6Na3O6PS and a molecular weight of 270.09 g/mol. Its IUPAC name is trisodium;3-phosphonatopropane-1-sulfonate.

Molecular Properties

Compound Nametrisodium;3-phosphonatopropane-1-sulfonate
PubChem CID59119580
Molecular FormulaC3H6Na3O6PS
Molecular Weight270.09 g/mol
Exact Mass269.93
IUPAC Nametrisodium;3-phosphonatopropane-1-sulfonate
SMILESO=P([O-])([O-])CCCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C3H9O6PS.3Na/c4-10(5,6)2-1-3-11(7,8)9;;;/h1-3H2,(H2,4,5,6)(H,7,8,9);;;/q;3*+1/p-3
InChIKeySPRCZDSLXBHGGW-UHFFFAOYSA-K
XLogP-11.15
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 5-11.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;decane-1,10-disulfonate
CID 87519177
propane-1,3-disulfonate;silver
CID 87079724
dioxido-oxo-(3-phosphonatopropyl)-λ5-phosphane;zirconium(4+)
CID 88696209
undecane-1,11-disulfonate
CID 23618255
lithium 3-aminopropane-1-sulfonate
CID 118523249
potassium;sodium;dihydrogen phosphate;heptane-1-sulfonate
CID 141142414
strontium bis(3-aminopropane-1-sulfonate)
CID 87367236
sodium;dodecane-1-sulfonate;phosphoric acid
CID 172782146
dilithium;ethane-1,2-disulfonate
CID 87246309
sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099
sodium;gold(1+);3-sulfidopropane-1-sulfonate
CID 170845901
aluminum;trisodium;phosphate;sulfate;tetradecahydrate
CID 159736606

Frequently Asked Questions

What is the IUPAC name of trisodium;3-phosphonatopropane-1-sulfonate?
The IUPAC name of trisodium;3-phosphonatopropane-1-sulfonate (CID 59119580) is trisodium;3-phosphonatopropane-1-sulfonate.
What is the SMILES notation for trisodium;3-phosphonatopropane-1-sulfonate?
The canonical SMILES for trisodium;3-phosphonatopropane-1-sulfonate is O=P([O-])([O-])CCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-phosphonatopropane-1-sulfonate?
The InChIKey is SPRCZDSLXBHGGW-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H9O6PS.3Na/c4-10(5,6)2-1-3-11(7,8)9;;;/h1-3H2,(H2,4,5,6)(H,7,8,9);;;/q;3*+1/p-3.
What are the key properties of trisodium;3-phosphonatopropane-1-sulfonate?
trisodium;3-phosphonatopropane-1-sulfonate has a molecular weight of 270.09 g/mol, XLogP of -11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-phosphonatopropane-1-sulfonate is sourced from PubChem (CID 59119580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).