bromo prop-2-ene-1-sulfonate

C3H5BrO3S — CID 174929783

IUPACbromo prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OBr
InChIInChI=1S/C3H5BrO3S/c1-2-3-8(5,6)7-4/h2H,1,3H2
InChIKeyCIRNKWDVHLBODE-UHFFFAOYSA-N
MW201.04 g/mol
LogP0.83
Rot. Bonds3

About bromo prop-2-ene-1-sulfonate

bromo prop-2-ene-1-sulfonate (PubChem CID 174929783) has the molecular formula C3H5BrO3S and a molecular weight of 201.04 g/mol. Its IUPAC name is bromo prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namebromo prop-2-ene-1-sulfonate
PubChem CID174929783
Molecular FormulaC3H5BrO3S
Molecular Weight201.04 g/mol
Exact Mass199.91
IUPAC Namebromo prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OBr
InChIInChI=1S/C3H5BrO3S/c1-2-3-8(5,6)7-4/h2H,1,3H2
InChIKeyCIRNKWDVHLBODE-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.04
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo prop-2-ene-1-sulfonate?
The IUPAC name of bromo prop-2-ene-1-sulfonate (CID 174929783) is bromo prop-2-ene-1-sulfonate.
What is the SMILES notation for bromo prop-2-ene-1-sulfonate?
The canonical SMILES for bromo prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OBr.
What is the InChIKey of bromo prop-2-ene-1-sulfonate?
The InChIKey is CIRNKWDVHLBODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO3S/c1-2-3-8(5,6)7-4/h2H,1,3H2.
What are the key properties of bromo prop-2-ene-1-sulfonate?
bromo prop-2-ene-1-sulfonate has a molecular weight of 201.04 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo prop-2-ene-1-sulfonate is sourced from PubChem (CID 174929783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).