sodium;ethyl hydrogen sulfate;hydride;sulfuric acid

C2H15NaO20S5 — CID 174986471

IUPACsodium;ethyl hydrogen sulfate;hydride;sulfuric acid
SMILESCCOS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C2H6O4S.Na.4H2O4S.H/c1-2-6-7(3,4)5;;4*1-5(2,3)4;/h2H2,1H3,(H,3,4,5);;4*(H2,1,2,3,4);/q;+1;;;;;-1
InChIKeyCMIBPDVXXRAGII-UHFFFAOYSA-N
MW542.45 g/mol
LogP-5.67
Rot. Bonds2

About sodium;ethyl hydrogen sulfate;hydride;sulfuric acid

sodium;ethyl hydrogen sulfate;hydride;sulfuric acid (PubChem CID 174986471) has the molecular formula C2H15NaO20S5 and a molecular weight of 542.45 g/mol. Its IUPAC name is sodium;ethyl hydrogen sulfate;hydride;sulfuric acid.

Molecular Properties

Compound Namesodium;ethyl hydrogen sulfate;hydride;sulfuric acid
PubChem CID174986471
Molecular FormulaC2H15NaO20S5
Molecular Weight542.45 g/mol
Exact Mass541.87
IUPAC Namesodium;ethyl hydrogen sulfate;hydride;sulfuric acid
SMILESCCOS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C2H6O4S.Na.4H2O4S.H/c1-2-6-7(3,4)5;;4*1-5(2,3)4;/h2H2,1H3,(H,3,4,5);;4*(H2,1,2,3,4);/q;+1;;;;;-1
InChIKeyCMIBPDVXXRAGII-UHFFFAOYSA-N
XLogP-5.67
TPSA362.00 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.45
LogP ≤ 5-5.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl hydrogen sulfate
CID 6004
CID 175068530
CID 175068530
CID 173432224
CID 173432224
ethyl hydrogen sulfate;sulfur dioxide
CID 87878952
ethane-1,2-diol;ethoxyethane;ethyl hydrogen sulfate
CID 87749122
diethyl sulfate;sulfuric acid
CID 158458335
amino formate;ethyl hydrogen sulfate
CID 174576727
azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 174841515
dodecan-2-amine;ethyl hydrogen sulfate
CID 173229278
ethyl hydrogen sulfate;methyl butanoate
CID 87354898
ethoxymethyl hydrogen sulfate
CID 87959816
ethyl hydrogen sulfate;tributyl(ethyl)azanium
CID 158231583

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl hydrogen sulfate;hydride;sulfuric acid?
The IUPAC name of sodium;ethyl hydrogen sulfate;hydride;sulfuric acid (CID 174986471) is sodium;ethyl hydrogen sulfate;hydride;sulfuric acid.
What is the SMILES notation for sodium;ethyl hydrogen sulfate;hydride;sulfuric acid?
The canonical SMILES for sodium;ethyl hydrogen sulfate;hydride;sulfuric acid is CCOS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;ethyl hydrogen sulfate;hydride;sulfuric acid?
The InChIKey is CMIBPDVXXRAGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S.Na.4H2O4S.H/c1-2-6-7(3,4)5;;4*1-5(2,3)4;/h2H2,1H3,(H,3,4,5);;4*(H2,1,2,3,4);/q;+1;;;;;-1.
What are the key properties of sodium;ethyl hydrogen sulfate;hydride;sulfuric acid?
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid has a molecular weight of 542.45 g/mol, XLogP of -5.67, 2 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl hydrogen sulfate;hydride;sulfuric acid is sourced from PubChem (CID 174986471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).