propan-2-yl prop-1-ene-2-sulfonate

C6H12O3S — CID 6713879

IUPACpropan-2-yl prop-1-ene-2-sulfonate
SMILESC=C(C)S(=O)(=O)OC(C)C
InChIInChI=1S/C6H12O3S/c1-5(2)9-10(7,8)6(3)4/h5H,3H2,1-2,4H3
InChIKeyGDIAALYDQMYTIZ-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.27
Rot. Bonds3

About propan-2-yl prop-1-ene-2-sulfonate

propan-2-yl prop-1-ene-2-sulfonate (PubChem CID 6713879) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is propan-2-yl prop-1-ene-2-sulfonate.

Molecular Properties

Compound Namepropan-2-yl prop-1-ene-2-sulfonate
PubChem CID6713879
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namepropan-2-yl prop-1-ene-2-sulfonate
SMILESC=C(C)S(=O)(=O)OC(C)C
InChIInChI=1S/C6H12O3S/c1-5(2)9-10(7,8)6(3)4/h5H,3H2,1-2,4H3
InChIKeyGDIAALYDQMYTIZ-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.27
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 propan-2-yl prop-1-ene-2-sulfonate?
The IUPAC name of propan-2-yl prop-1-ene-2-sulfonate (CID 6713879) is propan-2-yl prop-1-ene-2-sulfonate.
What is the SMILES notation for propan-2-yl prop-1-ene-2-sulfonate?
The canonical SMILES for propan-2-yl prop-1-ene-2-sulfonate is C=C(C)S(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl prop-1-ene-2-sulfonate?
The InChIKey is GDIAALYDQMYTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5(2)9-10(7,8)6(3)4/h5H,3H2,1-2,4H3.
What are the key properties of propan-2-yl prop-1-ene-2-sulfonate?
propan-2-yl prop-1-ene-2-sulfonate has a molecular weight of 164.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl prop-1-ene-2-sulfonate is sourced from PubChem (CID 6713879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).