3-bromoprop-1-ene-1-sulfonic acid

C3H5BrO3S — CID 58730036

IUPAC3-bromoprop-1-ene-1-sulfonic acid
SMILESO=S(=O)(O)C=CCBr
InChIInChI=1S/C3H5BrO3S/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H,5,6,7)
InChIKeyILFWYHZAJUKWCY-UHFFFAOYSA-N
MW201.04 g/mol
LogP0.78
Rot. Bonds2

About 3-bromoprop-1-ene-1-sulfonic acid

3-bromoprop-1-ene-1-sulfonic acid (PubChem CID 58730036) has the molecular formula C3H5BrO3S and a molecular weight of 201.04 g/mol. Its IUPAC name is 3-bromoprop-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-bromoprop-1-ene-1-sulfonic acid
PubChem CID58730036
Molecular FormulaC3H5BrO3S
Molecular Weight201.04 g/mol
Exact Mass199.91
IUPAC Name3-bromoprop-1-ene-1-sulfonic acid
SMILESO=S(=O)(O)C=CCBr
InChIInChI=1S/C3H5BrO3S/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H,5,6,7)
InChIKeyILFWYHZAJUKWCY-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.04
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromoprop-1-ene-1-sulfonic acid?
The IUPAC name of 3-bromoprop-1-ene-1-sulfonic acid (CID 58730036) is 3-bromoprop-1-ene-1-sulfonic acid.
What is the SMILES notation for 3-bromoprop-1-ene-1-sulfonic acid?
The canonical SMILES for 3-bromoprop-1-ene-1-sulfonic acid is O=S(=O)(O)C=CCBr.
What is the InChIKey of 3-bromoprop-1-ene-1-sulfonic acid?
The InChIKey is ILFWYHZAJUKWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO3S/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H,5,6,7).
What are the key properties of 3-bromoprop-1-ene-1-sulfonic acid?
3-bromoprop-1-ene-1-sulfonic acid has a molecular weight of 201.04 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene-1-sulfonic acid is sourced from PubChem (CID 58730036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).