1-bromo-3-hydroxybutane-2-sulfonic acid

C4H9BrO4S — CID 20533603

IUPAC1-bromo-3-hydroxybutane-2-sulfonic acid
SMILESCC(O)C(CBr)S(=O)(=O)O
InChIInChI=1S/C4H9BrO4S/c1-3(6)4(2-5)10(7,8)9/h3-4,6H,2H2,1H3,(H,7,8,9)
InChIKeyWXOIXUUFVJMBIN-UHFFFAOYSA-N
MW233.08 g/mol
LogP0.02
Rot. Bonds3

About 1-bromo-3-hydroxybutane-2-sulfonic acid

1-bromo-3-hydroxybutane-2-sulfonic acid (PubChem CID 20533603) has the molecular formula C4H9BrO4S and a molecular weight of 233.08 g/mol. Its IUPAC name is 1-bromo-3-hydroxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1-bromo-3-hydroxybutane-2-sulfonic acid
PubChem CID20533603
Molecular FormulaC4H9BrO4S
Molecular Weight233.08 g/mol
Exact Mass231.94
IUPAC Name1-bromo-3-hydroxybutane-2-sulfonic acid
SMILESCC(O)C(CBr)S(=O)(=O)O
InChIInChI=1S/C4H9BrO4S/c1-3(6)4(2-5)10(7,8)9/h3-4,6H,2H2,1H3,(H,7,8,9)
InChIKeyWXOIXUUFVJMBIN-UHFFFAOYSA-N
XLogP0.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-hydroxybutane-2-sulfonic acid?
The IUPAC name of 1-bromo-3-hydroxybutane-2-sulfonic acid (CID 20533603) is 1-bromo-3-hydroxybutane-2-sulfonic acid.
What is the SMILES notation for 1-bromo-3-hydroxybutane-2-sulfonic acid?
The canonical SMILES for 1-bromo-3-hydroxybutane-2-sulfonic acid is CC(O)C(CBr)S(=O)(=O)O.
What is the InChIKey of 1-bromo-3-hydroxybutane-2-sulfonic acid?
The InChIKey is WXOIXUUFVJMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO4S/c1-3(6)4(2-5)10(7,8)9/h3-4,6H,2H2,1H3,(H,7,8,9).
What are the key properties of 1-bromo-3-hydroxybutane-2-sulfonic acid?
1-bromo-3-hydroxybutane-2-sulfonic acid has a molecular weight of 233.08 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-hydroxybutane-2-sulfonic acid is sourced from PubChem (CID 20533603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).