ethyl hydrogen sulfate;hydrate

C2H8O5S — CID 19910537

IUPACethyl hydrogen sulfate;hydrate
SMILESCCOS(=O)(=O)O.O
InChIInChI=1S/C2H6O4S.H2O/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);1H2
InChIKeySKAQIIQASPJOPO-UHFFFAOYSA-N
MW144.15 g/mol
LogP-1.00
Rot. Bonds2

About ethyl hydrogen sulfate;hydrate

ethyl hydrogen sulfate;hydrate (PubChem CID 19910537) has the molecular formula C2H8O5S and a molecular weight of 144.15 g/mol. Its IUPAC name is ethyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Nameethyl hydrogen sulfate;hydrate
PubChem CID19910537
Molecular FormulaC2H8O5S
Molecular Weight144.15 g/mol
Exact Mass144.01
IUPAC Nameethyl hydrogen sulfate;hydrate
SMILESCCOS(=O)(=O)O.O
InChIInChI=1S/C2H6O4S.H2O/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);1H2
InChIKeySKAQIIQASPJOPO-UHFFFAOYSA-N
XLogP-1.00
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate;hydrate?
The IUPAC name of ethyl hydrogen sulfate;hydrate (CID 19910537) is ethyl hydrogen sulfate;hydrate.
What is the SMILES notation for ethyl hydrogen sulfate;hydrate?
The canonical SMILES for ethyl hydrogen sulfate;hydrate is CCOS(=O)(=O)O.O.
What is the InChIKey of ethyl hydrogen sulfate;hydrate?
The InChIKey is SKAQIIQASPJOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S.H2O/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);1H2.
What are the key properties of ethyl hydrogen sulfate;hydrate?
ethyl hydrogen sulfate;hydrate has a molecular weight of 144.15 g/mol, XLogP of -1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;hydrate is sourced from PubChem (CID 19910537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).