sodium;hydrogen sulfate;pentanedial

C5H9NaO6S — CID 23672789

IUPACsodium;hydrogen sulfate;pentanedial
SMILESO=CCCCC=O.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C5H8O2.Na.H2O4S/c6-4-2-1-3-5-7;;1-5(2,3)4/h4-5H,1-3H2;;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyYXANJHQJDJLGLP-UHFFFAOYSA-M
MW220.18 g/mol
LogP-3.44
Rot. Bonds4

About sodium;hydrogen sulfate;pentanedial

sodium;hydrogen sulfate;pentanedial (PubChem CID 23672789) has the molecular formula C5H9NaO6S and a molecular weight of 220.18 g/mol. Its IUPAC name is sodium;hydrogen sulfate;pentanedial.

Molecular Properties

Compound Namesodium;hydrogen sulfate;pentanedial
PubChem CID23672789
Molecular FormulaC5H9NaO6S
Molecular Weight220.18 g/mol
Exact Mass220.00
IUPAC Namesodium;hydrogen sulfate;pentanedial
SMILESO=CCCCC=O.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C5H8O2.Na.H2O4S/c6-4-2-1-3-5-7;;1-5(2,3)4/h4-5H,1-3H2;;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyYXANJHQJDJLGLP-UHFFFAOYSA-M
XLogP-3.44
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-3.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;18-hydroxyoctadecanal;sulfate
CID 173313883
hydron;pentanedial
CID 87858118
pentanedial;silane
CID 173075190
tetrasodium;pentanedial;disulfite
CID 157242168
pentanedial;periodic acid
CID 87536343
hydrazine;pentanedial
CID 19882033
sodium;hydrogen peroxide;hydrogen sulfate
CID 159927283
CID 20581843
CID 20581843
CID 58827011
CID 58827011
1,5-dioxopentane-1-sulfonic acid
CID 57244884
hydrogen sulfate;nickel(2+);formate
CID 165365843
pentadecanedial
CID 22887412

Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen sulfate;pentanedial?
The IUPAC name of sodium;hydrogen sulfate;pentanedial (CID 23672789) is sodium;hydrogen sulfate;pentanedial.
What is the SMILES notation for sodium;hydrogen sulfate;pentanedial?
The canonical SMILES for sodium;hydrogen sulfate;pentanedial is O=CCCCC=O.O=S(=O)([O-])O.[Na+].
What is the InChIKey of sodium;hydrogen sulfate;pentanedial?
The InChIKey is YXANJHQJDJLGLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2.Na.H2O4S/c6-4-2-1-3-5-7;;1-5(2,3)4/h4-5H,1-3H2;;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;hydrogen sulfate;pentanedial?
sodium;hydrogen sulfate;pentanedial has a molecular weight of 220.18 g/mol, XLogP of -3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen sulfate;pentanedial is sourced from PubChem (CID 23672789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).