3-bromo-1-methylsulfonylpropane-1-sulfonic acid

C4H9BrO5S2 — CID 88668288

IUPAC3-bromo-1-methylsulfonylpropane-1-sulfonic acid
SMILESCS(=O)(=O)C(CCBr)S(=O)(=O)O
InChIInChI=1S/C4H9BrO5S2/c1-11(6,7)4(2-3-5)12(8,9)10/h4H,2-3H2,1H3,(H,8,9,10)
InChIKeyOBRXVSUQHMOUDF-UHFFFAOYSA-N
MW281.15 g/mol
LogP0.03
Rot. Bonds4

About 3-bromo-1-methylsulfonylpropane-1-sulfonic acid

3-bromo-1-methylsulfonylpropane-1-sulfonic acid (PubChem CID 88668288) has the molecular formula C4H9BrO5S2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-1-methylsulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-bromo-1-methylsulfonylpropane-1-sulfonic acid
PubChem CID88668288
Molecular FormulaC4H9BrO5S2
Molecular Weight281.15 g/mol
Exact Mass279.91
IUPAC Name3-bromo-1-methylsulfonylpropane-1-sulfonic acid
SMILESCS(=O)(=O)C(CCBr)S(=O)(=O)O
InChIInChI=1S/C4H9BrO5S2/c1-11(6,7)4(2-3-5)12(8,9)10/h4H,2-3H2,1H3,(H,8,9,10)
InChIKeyOBRXVSUQHMOUDF-UHFFFAOYSA-N
XLogP0.03
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-bromo-1-methylsulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-bromo-1-methylsulfonylpropane-1-sulfonic acid (CID 88668288) is 3-bromo-1-methylsulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-bromo-1-methylsulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-bromo-1-methylsulfonylpropane-1-sulfonic acid is CS(=O)(=O)C(CCBr)S(=O)(=O)O.
What is the InChIKey of 3-bromo-1-methylsulfonylpropane-1-sulfonic acid?
The InChIKey is OBRXVSUQHMOUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO5S2/c1-11(6,7)4(2-3-5)12(8,9)10/h4H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 3-bromo-1-methylsulfonylpropane-1-sulfonic acid?
3-bromo-1-methylsulfonylpropane-1-sulfonic acid has a molecular weight of 281.15 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylsulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88668288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).