3-methylbut-2-enyl hydrogen sulfate

C5H10O4S — CID 90156964

IUPAC3-methylbut-2-enyl hydrogen sulfate
SMILESCC(C)=CCOS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)
InChIKeyWVLPKGBPZUEMQU-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.77
Rot. Bonds3

About 3-methylbut-2-enyl hydrogen sulfate

3-methylbut-2-enyl hydrogen sulfate (PubChem CID 90156964) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 3-methylbut-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name3-methylbut-2-enyl hydrogen sulfate
PubChem CID90156964
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name3-methylbut-2-enyl hydrogen sulfate
SMILESCC(C)=CCOS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)
InChIKeyWVLPKGBPZUEMQU-UHFFFAOYSA-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 3-methylbut-2-enyl hydrogen sulfate?
The IUPAC name of 3-methylbut-2-enyl hydrogen sulfate (CID 90156964) is 3-methylbut-2-enyl hydrogen sulfate.
What is the SMILES notation for 3-methylbut-2-enyl hydrogen sulfate?
The canonical SMILES for 3-methylbut-2-enyl hydrogen sulfate is CC(C)=CCOS(=O)(=O)O.
What is the InChIKey of 3-methylbut-2-enyl hydrogen sulfate?
The InChIKey is WVLPKGBPZUEMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8).
What are the key properties of 3-methylbut-2-enyl hydrogen sulfate?
3-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 3-methylbut-2-enyl hydrogen sulfate is sourced from PubChem (CID 90156964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).