trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate

C15H21Na3O6S — CID 58819125

IUPACtrisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate
SMILES[CH2-]CCOc1cc(OCC[CH2-])cc(OCCCS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C15H22O6S.3Na/c1-3-6-19-13-10-14(20-7-4-2)12-15(11-13)21-8-5-9-22(16,17)18;;;/h10-12H,1-9H2,(H,16,17,18);;;/q-2;3*+1/p-1
InChIKeyPBYNIYPSRMZVLE-UHFFFAOYSA-M
MW398.36 g/mol
LogP-6.78
Rot. Bonds11

About trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate

trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate (PubChem CID 58819125) has the molecular formula C15H21Na3O6S and a molecular weight of 398.36 g/mol. Its IUPAC name is trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Nametrisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate
PubChem CID58819125
Molecular FormulaC15H21Na3O6S
Molecular Weight398.36 g/mol
Exact Mass398.08
IUPAC Nametrisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate
SMILES[CH2-]CCOc1cc(OCC[CH2-])cc(OCCCS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C15H22O6S.3Na/c1-3-6-19-13-10-14(20-7-4-2)12-15(11-13)21-8-5-9-22(16,17)18;;;/h10-12H,1-9H2,(H,16,17,18);;;/q-2;3*+1/p-1
InChIKeyPBYNIYPSRMZVLE-UHFFFAOYSA-M
XLogP-6.78
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 5-6.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate?
The IUPAC name of trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate (CID 58819125) is trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate.
What is the SMILES notation for trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate?
The canonical SMILES for trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate is [CH2-]CCOc1cc(OCC[CH2-])cc(OCCCS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate?
The InChIKey is PBYNIYPSRMZVLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O6S.3Na/c1-3-6-19-13-10-14(20-7-4-2)12-15(11-13)21-8-5-9-22(16,17)18;;;/h10-12H,1-9H2,(H,16,17,18);;;/q-2;3*+1/p-1.
What are the key properties of trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate?
trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate has a molecular weight of 398.36 g/mol, XLogP of -6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate is sourced from PubChem (CID 58819125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).