[(E)-but-2-enyl] hydrogen sulfate

C4H8O4S — CID 87155161

IUPAC[(E)-but-2-enyl] hydrogen sulfate
SMILESC/C=C/COS(=O)(=O)O
InChIInChI=1S/C4H8O4S/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H,5,6,7)/b3-2+
InChIKeyQDISQAUIKWZVHN-NSCUHMNNSA-N
MW152.17 g/mol
LogP0.38
Rot. Bonds3

About [(E)-but-2-enyl] hydrogen sulfate

[(E)-but-2-enyl] hydrogen sulfate (PubChem CID 87155161) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is [(E)-but-2-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-but-2-enyl] hydrogen sulfate
PubChem CID87155161
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name[(E)-but-2-enyl] hydrogen sulfate
SMILESC/C=C/COS(=O)(=O)O
InChIInChI=1S/C4H8O4S/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H,5,6,7)/b3-2+
InChIKeyQDISQAUIKWZVHN-NSCUHMNNSA-N
XLogP0.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 22177272
CID 22177272
CID 90156964
CID 90156964
CID 18317150
CID 18317150
CID 18317156
CID 18317156
CID 21652572
CID 21652572
CID 54196500
CID 54196500
CID 54449418
CID 54449418
CID 87075551
CID 87075551
CID 87131530
CID 87131530
CID 87228390
CID 87228390
CID 87680913
CID 87680913
CID 87843630
CID 87843630

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] hydrogen sulfate?
The IUPAC name of [(E)-but-2-enyl] hydrogen sulfate (CID 87155161) is [(E)-but-2-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-but-2-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-but-2-enyl] hydrogen sulfate is C/C=C/COS(=O)(=O)O.
What is the InChIKey of [(E)-but-2-enyl] hydrogen sulfate?
The InChIKey is QDISQAUIKWZVHN-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H8O4S/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H,5,6,7)/b3-2+.
What are the key properties of [(E)-but-2-enyl] hydrogen sulfate?
[(E)-but-2-enyl] hydrogen sulfate has a molecular weight of 152.17 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] hydrogen sulfate is sourced from PubChem (CID 87155161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).