3-methylbutan-2-yl hydrogen sulfate

C5H12O4S — CID 87155723

IUPAC3-methylbutan-2-yl hydrogen sulfate
SMILESCC(C)C(C)OS(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-4(2)5(3)9-10(6,7)8/h4-5H,1-3H3,(H,6,7,8)
InChIKeyHJKAHCHUOYUYHK-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.85
Rot. Bonds3

About 3-methylbutan-2-yl hydrogen sulfate

3-methylbutan-2-yl hydrogen sulfate (PubChem CID 87155723) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 3-methylbutan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name3-methylbutan-2-yl hydrogen sulfate
PubChem CID87155723
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name3-methylbutan-2-yl hydrogen sulfate
SMILESCC(C)C(C)OS(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-4(2)5(3)9-10(6,7)8/h4-5H,1-3H3,(H,6,7,8)
InChIKeyHJKAHCHUOYUYHK-UHFFFAOYSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.85
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 3-methylbutan-2-yl hydrogen sulfate?
The IUPAC name of 3-methylbutan-2-yl hydrogen sulfate (CID 87155723) is 3-methylbutan-2-yl hydrogen sulfate.
What is the SMILES notation for 3-methylbutan-2-yl hydrogen sulfate?
The canonical SMILES for 3-methylbutan-2-yl hydrogen sulfate is CC(C)C(C)OS(=O)(=O)O.
What is the InChIKey of 3-methylbutan-2-yl hydrogen sulfate?
The InChIKey is HJKAHCHUOYUYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-4(2)5(3)9-10(6,7)8/h4-5H,1-3H3,(H,6,7,8).
What are the key properties of 3-methylbutan-2-yl hydrogen sulfate?
3-methylbutan-2-yl hydrogen sulfate has a molecular weight of 168.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl hydrogen sulfate is sourced from PubChem (CID 87155723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).