3-methylbutyl hydrogen sulfate

C5H12O4S — CID 24768

IUPAC3-methylbutyl hydrogen sulfate
SMILESCC(C)CCOS(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)
InChIKeyWUVFMWOVTWSINJ-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.85
Rot. Bonds4

About 3-methylbutyl hydrogen sulfate

3-methylbutyl hydrogen sulfate (PubChem CID 24768) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 3-methylbutyl hydrogen sulfate.

Molecular Properties

Compound Name3-methylbutyl hydrogen sulfate
PubChem CID24768
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name3-methylbutyl hydrogen sulfate
SMILESCC(C)CCOS(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)
InChIKeyWUVFMWOVTWSINJ-UHFFFAOYSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-methylbutyl hydrogen sulfate?
The IUPAC name of 3-methylbutyl hydrogen sulfate (CID 24768) is 3-methylbutyl hydrogen sulfate.
What is the SMILES notation for 3-methylbutyl hydrogen sulfate?
The canonical SMILES for 3-methylbutyl hydrogen sulfate is CC(C)CCOS(=O)(=O)O.
What is the InChIKey of 3-methylbutyl hydrogen sulfate?
The InChIKey is WUVFMWOVTWSINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8).
What are the key properties of 3-methylbutyl hydrogen sulfate?
3-methylbutyl hydrogen sulfate has a molecular weight of 168.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl hydrogen sulfate is sourced from PubChem (CID 24768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).