oxiran-2-ylmethyl propane-1-sulfonate

C6H12O4S — CID 18704254

IUPACoxiran-2-ylmethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCC1CO1
InChIInChI=1S/C6H12O4S/c1-2-3-11(7,8)10-5-6-4-9-6/h6H,2-5H2,1H3
InChIKeyZJJPCYABUYRHSL-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.14
Rot. Bonds5

About oxiran-2-ylmethyl propane-1-sulfonate

oxiran-2-ylmethyl propane-1-sulfonate (PubChem CID 18704254) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is oxiran-2-ylmethyl propane-1-sulfonate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl propane-1-sulfonate
PubChem CID18704254
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameoxiran-2-ylmethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCC1CO1
InChIInChI=1S/C6H12O4S/c1-2-3-11(7,8)10-5-6-4-9-6/h6H,2-5H2,1H3
InChIKeyZJJPCYABUYRHSL-UHFFFAOYSA-N
XLogP0.14
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl propane-1-sulfonate?
The IUPAC name of oxiran-2-ylmethyl propane-1-sulfonate (CID 18704254) is oxiran-2-ylmethyl propane-1-sulfonate.
What is the SMILES notation for oxiran-2-ylmethyl propane-1-sulfonate?
The canonical SMILES for oxiran-2-ylmethyl propane-1-sulfonate is CCCS(=O)(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl propane-1-sulfonate?
The InChIKey is ZJJPCYABUYRHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-3-11(7,8)10-5-6-4-9-6/h6H,2-5H2,1H3.
What are the key properties of oxiran-2-ylmethyl propane-1-sulfonate?
oxiran-2-ylmethyl propane-1-sulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl propane-1-sulfonate is sourced from PubChem (CID 18704254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).