3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate

C8H11O7S- — CID 140586093

IUPAC3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate
SMILESO=C1CCC(C(=O)OCCCS(=O)(=O)[O-])O1
InChIInChI=1S/C8H12O7S/c9-7-3-2-6(15-7)8(10)14-4-1-5-16(11,12)13/h6H,1-5H2,(H,11,12,13)/p-1
InChIKeyQUDXLFDJTMJFGA-UHFFFAOYSA-M
MW251.24 g/mol
LogP-0.83
Rot. Bonds5

About 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate

3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate (PubChem CID 140586093) has the molecular formula C8H11O7S- and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate
PubChem CID140586093
Molecular FormulaC8H11O7S-
Molecular Weight251.24 g/mol
Exact Mass251.02
IUPAC Name3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate
SMILESO=C1CCC(C(=O)OCCCS(=O)(=O)[O-])O1
InChIInChI=1S/C8H12O7S/c9-7-3-2-6(15-7)8(10)14-4-1-5-16(11,12)13/h6H,1-5H2,(H,11,12,13)/p-1
InChIKeyQUDXLFDJTMJFGA-UHFFFAOYSA-M
XLogP-0.83
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate (CID 140586093) is 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate is O=C1CCC(C(=O)OCCCS(=O)(=O)[O-])O1.
What is the InChIKey of 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate?
The InChIKey is QUDXLFDJTMJFGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O7S/c9-7-3-2-6(15-7)8(10)14-4-1-5-16(11,12)13/h6H,1-5H2,(H,11,12,13)/p-1.
What are the key properties of 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate?
3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate has a molecular weight of 251.24 g/mol, XLogP of -0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxooxolane-2-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 140586093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).