(3-methyloxetan-3-yl) propane-1-sulfonate

C7H14O4S — CID 130383022

IUPAC(3-methyloxetan-3-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC1(C)COC1
InChIInChI=1S/C7H14O4S/c1-3-4-12(8,9)11-7(2)5-10-6-7/h3-6H2,1-2H3
InChIKeyJUIJEUAWFYOTIK-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds4

About (3-methyloxetan-3-yl) propane-1-sulfonate

(3-methyloxetan-3-yl) propane-1-sulfonate (PubChem CID 130383022) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is (3-methyloxetan-3-yl) propane-1-sulfonate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl) propane-1-sulfonate
PubChem CID130383022
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name(3-methyloxetan-3-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC1(C)COC1
InChIInChI=1S/C7H14O4S/c1-3-4-12(8,9)11-7(2)5-10-6-7/h3-6H2,1-2H3
InChIKeyJUIJEUAWFYOTIK-UHFFFAOYSA-N
XLogP0.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-methyloxetan-3-yl) propane-1-sulfonate?
The IUPAC name of (3-methyloxetan-3-yl) propane-1-sulfonate (CID 130383022) is (3-methyloxetan-3-yl) propane-1-sulfonate.
What is the SMILES notation for (3-methyloxetan-3-yl) propane-1-sulfonate?
The canonical SMILES for (3-methyloxetan-3-yl) propane-1-sulfonate is CCCS(=O)(=O)OC1(C)COC1.
What is the InChIKey of (3-methyloxetan-3-yl) propane-1-sulfonate?
The InChIKey is JUIJEUAWFYOTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-4-12(8,9)11-7(2)5-10-6-7/h3-6H2,1-2H3.
What are the key properties of (3-methyloxetan-3-yl) propane-1-sulfonate?
(3-methyloxetan-3-yl) propane-1-sulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl) propane-1-sulfonate is sourced from PubChem (CID 130383022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).