(2,4-dimethyloxolan-3-yl) propane-1-sulfonate

C9H18O4S — CID 163488838

IUPAC(2,4-dimethyloxolan-3-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC1C(C)COC1C
InChIInChI=1S/C9H18O4S/c1-4-5-14(10,11)13-9-7(2)6-12-8(9)3/h7-9H,4-6H2,1-3H3
InChIKeyCKVUUOGKFNZTMO-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.17
Rot. Bonds4

About (2,4-dimethyloxolan-3-yl) propane-1-sulfonate

(2,4-dimethyloxolan-3-yl) propane-1-sulfonate (PubChem CID 163488838) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2,4-dimethyloxolan-3-yl) propane-1-sulfonate.

Molecular Properties

Compound Name(2,4-dimethyloxolan-3-yl) propane-1-sulfonate
PubChem CID163488838
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(2,4-dimethyloxolan-3-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC1C(C)COC1C
InChIInChI=1S/C9H18O4S/c1-4-5-14(10,11)13-9-7(2)6-12-8(9)3/h7-9H,4-6H2,1-3H3
InChIKeyCKVUUOGKFNZTMO-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.17
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 (2,4-dimethyloxolan-3-yl) propane-1-sulfonate?
The IUPAC name of (2,4-dimethyloxolan-3-yl) propane-1-sulfonate (CID 163488838) is (2,4-dimethyloxolan-3-yl) propane-1-sulfonate.
What is the SMILES notation for (2,4-dimethyloxolan-3-yl) propane-1-sulfonate?
The canonical SMILES for (2,4-dimethyloxolan-3-yl) propane-1-sulfonate is CCCS(=O)(=O)OC1C(C)COC1C.
What is the InChIKey of (2,4-dimethyloxolan-3-yl) propane-1-sulfonate?
The InChIKey is CKVUUOGKFNZTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-5-14(10,11)13-9-7(2)6-12-8(9)3/h7-9H,4-6H2,1-3H3.
What are the key properties of (2,4-dimethyloxolan-3-yl) propane-1-sulfonate?
(2,4-dimethyloxolan-3-yl) propane-1-sulfonate has a molecular weight of 222.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyloxolan-3-yl) propane-1-sulfonate is sourced from PubChem (CID 163488838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).