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

C5H10O4S — CID 118687651

IUPAC[(E)-2-methylbut-2-enyl] hydrogen sulfate
SMILESC/C=C(\C)COS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-3-5(2)4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)/b5-3+
InChIKeyYJHIJJPAZNQHQM-HWKANZROSA-N
MW166.20 g/mol
LogP0.77
Rot. Bonds3

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

[(E)-2-methylbut-2-enyl] hydrogen sulfate (PubChem CID 118687651) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is [(E)-2-methylbut-2-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-2-methylbut-2-enyl] hydrogen sulfate
PubChem CID118687651
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name[(E)-2-methylbut-2-enyl] hydrogen sulfate
SMILESC/C=C(\C)COS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-3-5(2)4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)/b5-3+
InChIKeyYJHIJJPAZNQHQM-HWKANZROSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.77
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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Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylbut-2-enyl] hydrogen sulfate?
The IUPAC name of [(E)-2-methylbut-2-enyl] hydrogen sulfate (CID 118687651) is [(E)-2-methylbut-2-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-2-methylbut-2-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-2-methylbut-2-enyl] hydrogen sulfate is C/C=C(\C)COS(=O)(=O)O.
What is the InChIKey of [(E)-2-methylbut-2-enyl] hydrogen sulfate?
The InChIKey is YJHIJJPAZNQHQM-HWKANZROSA-N. The full InChI is InChI=1S/C5H10O4S/c1-3-5(2)4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)/b5-3+.
What are the key properties of [(E)-2-methylbut-2-enyl] hydrogen sulfate?
[(E)-2-methylbut-2-enyl] hydrogen sulfate has a molecular weight of 166.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylbut-2-enyl] hydrogen sulfate is sourced from PubChem (CID 118687651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).