ethanol;prop-2-enyl hydrogen sulfate

C5H12O5S — CID 87075551

IUPACethanol;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.CCO
InChIInChI=1S/C3H6O4S.C2H6O/c1-2-3-7-8(4,5)6;1-2-3/h2H,1,3H2,(H,4,5,6);3H,2H2,1H3
InChIKeyCLTZFVAJZUQXDV-UHFFFAOYSA-N
MW184.21 g/mol
LogP-0.01
Rot. Bonds3

About ethanol;prop-2-enyl hydrogen sulfate

ethanol;prop-2-enyl hydrogen sulfate (PubChem CID 87075551) has the molecular formula C5H12O5S and a molecular weight of 184.21 g/mol. Its IUPAC name is ethanol;prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Nameethanol;prop-2-enyl hydrogen sulfate
PubChem CID87075551
Molecular FormulaC5H12O5S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Nameethanol;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.CCO
InChIInChI=1S/C3H6O4S.C2H6O/c1-2-3-7-8(4,5)6;1-2-3/h2H,1,3H2,(H,4,5,6);3H,2H2,1H3
InChIKeyCLTZFVAJZUQXDV-UHFFFAOYSA-N
XLogP-0.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;prop-2-enyl hydrogen sulfate?
The IUPAC name of ethanol;prop-2-enyl hydrogen sulfate (CID 87075551) is ethanol;prop-2-enyl hydrogen sulfate.
What is the SMILES notation for ethanol;prop-2-enyl hydrogen sulfate?
The canonical SMILES for ethanol;prop-2-enyl hydrogen sulfate is C=CCOS(=O)(=O)O.CCO.
What is the InChIKey of ethanol;prop-2-enyl hydrogen sulfate?
The InChIKey is CLTZFVAJZUQXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S.C2H6O/c1-2-3-7-8(4,5)6;1-2-3/h2H,1,3H2,(H,4,5,6);3H,2H2,1H3.
What are the key properties of ethanol;prop-2-enyl hydrogen sulfate?
ethanol;prop-2-enyl hydrogen sulfate has a molecular weight of 184.21 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 87075551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).