3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid

C7H10O7S — CID 90246331

IUPAC3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)OC1CCOC1=O
InChIInChI=1S/C7H10O7S/c8-6(2-4-15(10,11)12)14-5-1-3-13-7(5)9/h5H,1-4H2,(H,10,11,12)
InChIKeyALNVUQWEDHMVIA-UHFFFAOYSA-N
MW238.22 g/mol
LogP-0.88
Rot. Bonds4

About 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid

3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid (PubChem CID 90246331) has the molecular formula C7H10O7S and a molecular weight of 238.22 g/mol. Its IUPAC name is 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid
PubChem CID90246331
Molecular FormulaC7H10O7S
Molecular Weight238.22 g/mol
Exact Mass238.01
IUPAC Name3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)OC1CCOC1=O
InChIInChI=1S/C7H10O7S/c8-6(2-4-15(10,11)12)14-5-1-3-13-7(5)9/h5H,1-4H2,(H,10,11,12)
InChIKeyALNVUQWEDHMVIA-UHFFFAOYSA-N
XLogP-0.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid (CID 90246331) is 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid is O=C(CCS(=O)(=O)O)OC1CCOC1=O.
What is the InChIKey of 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid?
The InChIKey is ALNVUQWEDHMVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7S/c8-6(2-4-15(10,11)12)14-5-1-3-13-7(5)9/h5H,1-4H2,(H,10,11,12).
What are the key properties of 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid?
3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid has a molecular weight of 238.22 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 90246331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).