methyl prop-1-ene-2-sulfonate

C4H8O3S — CID 88846292

IUPACmethyl prop-1-ene-2-sulfonate
SMILESC=C(C)S(=O)(=O)OC
InChIInChI=1S/C4H8O3S/c1-4(2)8(5,6)7-3/h1H2,2-3H3
InChIKeyBMBBZNYDYOZEKI-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.50
Rot. Bonds2

About methyl prop-1-ene-2-sulfonate

methyl prop-1-ene-2-sulfonate (PubChem CID 88846292) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is methyl prop-1-ene-2-sulfonate.

Molecular Properties

Compound Namemethyl prop-1-ene-2-sulfonate
PubChem CID88846292
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Namemethyl prop-1-ene-2-sulfonate
SMILESC=C(C)S(=O)(=O)OC
InChIInChI=1S/C4H8O3S/c1-4(2)8(5,6)7-3/h1H2,2-3H3
InChIKeyBMBBZNYDYOZEKI-UHFFFAOYSA-N
XLogP0.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl prop-1-ene-2-sulfonate?
The IUPAC name of methyl prop-1-ene-2-sulfonate (CID 88846292) is methyl prop-1-ene-2-sulfonate.
What is the SMILES notation for methyl prop-1-ene-2-sulfonate?
The canonical SMILES for methyl prop-1-ene-2-sulfonate is C=C(C)S(=O)(=O)OC.
What is the InChIKey of methyl prop-1-ene-2-sulfonate?
The InChIKey is BMBBZNYDYOZEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-4(2)8(5,6)7-3/h1H2,2-3H3.
What are the key properties of methyl prop-1-ene-2-sulfonate?
methyl prop-1-ene-2-sulfonate has a molecular weight of 136.17 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-1-ene-2-sulfonate is sourced from PubChem (CID 88846292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).