hexasodium;pentane-1,3,5-triol;trisulfate

C5H12Na6O15S3 — CID 173024311

IUPAChexasodium;pentane-1,3,5-triol;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCCC(O)CCO.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H12O3.6Na.3H2O4S/c6-3-1-5(8)2-4-7;;;;;;;3*1-5(2,3)4/h5-8H,1-4H2;;;;;;;3*(H2,1,2,3,4)/q;6*+1;;;/p-6
InChIKeyHKMGAALKOVFBAV-UHFFFAOYSA-H
MW546.28 g/mol
LogP-22.88
Rot. Bonds4

About hexasodium;pentane-1,3,5-triol;trisulfate

hexasodium;pentane-1,3,5-triol;trisulfate (PubChem CID 173024311) has the molecular formula C5H12Na6O15S3 and a molecular weight of 546.28 g/mol. Its IUPAC name is hexasodium;pentane-1,3,5-triol;trisulfate.

Molecular Properties

Compound Namehexasodium;pentane-1,3,5-triol;trisulfate
PubChem CID173024311
Molecular FormulaC5H12Na6O15S3
Molecular Weight546.28 g/mol
Exact Mass545.87
IUPAC Namehexasodium;pentane-1,3,5-triol;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCCC(O)CCO.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H12O3.6Na.3H2O4S/c6-3-1-5(8)2-4-7;;;;;;;3*1-5(2,3)4/h5-8H,1-4H2;;;;;;;3*(H2,1,2,3,4)/q;6*+1;;;/p-6
InChIKeyHKMGAALKOVFBAV-UHFFFAOYSA-H
XLogP-22.88
TPSA301.47 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.28
LogP ≤ 5-22.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

disodium;ethane-1,2-diol;sulfate
CID 158719389
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680
dilithium;ethane-1,2-diol;sulfate
CID 162076441
diazanium;ethane-1,2-diol;sulfate
CID 21328662
sodium 6,8-dihydroxyoctanoate
CID 23714776
hexane-1,1,4,6-tetrol
CID 56633159
hexadecane-1,3,16-triol
CID 90439794
hexane-1,3-diol;hydrochloride
CID 141150111
disodium;2-methylpropane-1,3-diol;sulfate
CID 158006830
octadecane-1,3,18-triol
CID 90439804
tetrakis(hexane-1,3-diol);titanium
CID 173060887
dialuminum;calcium;hydride;trisulfate
CID 173168801

Frequently Asked Questions

What is the IUPAC name of hexasodium;pentane-1,3,5-triol;trisulfate?
The IUPAC name of hexasodium;pentane-1,3,5-triol;trisulfate (CID 173024311) is hexasodium;pentane-1,3,5-triol;trisulfate.
What is the SMILES notation for hexasodium;pentane-1,3,5-triol;trisulfate?
The canonical SMILES for hexasodium;pentane-1,3,5-triol;trisulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCCC(O)CCO.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;pentane-1,3,5-triol;trisulfate?
The InChIKey is HKMGAALKOVFBAV-UHFFFAOYSA-H. The full InChI is InChI=1S/C5H12O3.6Na.3H2O4S/c6-3-1-5(8)2-4-7;;;;;;;3*1-5(2,3)4/h5-8H,1-4H2;;;;;;;3*(H2,1,2,3,4)/q;6*+1;;;/p-6.
What are the key properties of hexasodium;pentane-1,3,5-triol;trisulfate?
hexasodium;pentane-1,3,5-triol;trisulfate has a molecular weight of 546.28 g/mol, XLogP of -22.88, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;pentane-1,3,5-triol;trisulfate is sourced from PubChem (CID 173024311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).