(4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate

C6H12O7S2 — CID 20641282

IUPAC(4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate
SMILESCOOSOC1COCC1OS(C)(=O)=O
InChIInChI=1S/C6H12O7S2/c1-9-13-14-11-5-3-10-4-6(5)12-15(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyRWORQRBHHQWJDP-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.11
Rot. Bonds6

About (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate

(4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate (PubChem CID 20641282) has the molecular formula C6H12O7S2 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate
PubChem CID20641282
Molecular FormulaC6H12O7S2
Molecular Weight260.29 g/mol
Exact Mass260.00
IUPAC Name(4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate
SMILESCOOSOC1COCC1OS(C)(=O)=O
InChIInChI=1S/C6H12O7S2/c1-9-13-14-11-5-3-10-4-6(5)12-15(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyRWORQRBHHQWJDP-UHFFFAOYSA-N
XLogP-0.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate?
The IUPAC name of (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate (CID 20641282) is (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate.
What is the SMILES notation for (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate?
The canonical SMILES for (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate is COOSOC1COCC1OS(C)(=O)=O.
What is the InChIKey of (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate?
The InChIKey is RWORQRBHHQWJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7S2/c1-9-13-14-11-5-3-10-4-6(5)12-15(2,7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate?
(4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate has a molecular weight of 260.29 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylperoxysulfanyloxyoxolan-3-yl) methanesulfonate is sourced from PubChem (CID 20641282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).