(5-oxo-2H-furan-4-yl) methanesulfonate

C5H6O5S — CID 11171298

IUPAC(5-oxo-2H-furan-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CCOC1=O
InChIInChI=1S/C5H6O5S/c1-11(7,8)10-4-2-3-9-5(4)6/h2H,3H2,1H3
InChIKeyHTFNPLQMZSQMCZ-UHFFFAOYSA-N
MW178.16 g/mol
LogP-0.60
Rot. Bonds2

About (5-oxo-2H-furan-4-yl) methanesulfonate

(5-oxo-2H-furan-4-yl) methanesulfonate (PubChem CID 11171298) has the molecular formula C5H6O5S and a molecular weight of 178.16 g/mol. Its IUPAC name is (5-oxo-2H-furan-4-yl) methanesulfonate.

Molecular Properties

Compound Name(5-oxo-2H-furan-4-yl) methanesulfonate
PubChem CID11171298
Molecular FormulaC5H6O5S
Molecular Weight178.16 g/mol
Exact Mass177.99
IUPAC Name(5-oxo-2H-furan-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CCOC1=O
InChIInChI=1S/C5H6O5S/c1-11(7,8)10-4-2-3-9-5(4)6/h2H,3H2,1H3
InChIKeyHTFNPLQMZSQMCZ-UHFFFAOYSA-N
XLogP-0.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5-oxo-2H-furan-4-yl) methanesulfonate?
The IUPAC name of (5-oxo-2H-furan-4-yl) methanesulfonate (CID 11171298) is (5-oxo-2H-furan-4-yl) methanesulfonate.
What is the SMILES notation for (5-oxo-2H-furan-4-yl) methanesulfonate?
The canonical SMILES for (5-oxo-2H-furan-4-yl) methanesulfonate is CS(=O)(=O)OC1=CCOC1=O.
What is the InChIKey of (5-oxo-2H-furan-4-yl) methanesulfonate?
The InChIKey is HTFNPLQMZSQMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5S/c1-11(7,8)10-4-2-3-9-5(4)6/h2H,3H2,1H3.
What are the key properties of (5-oxo-2H-furan-4-yl) methanesulfonate?
(5-oxo-2H-furan-4-yl) methanesulfonate has a molecular weight of 178.16 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2H-furan-4-yl) methanesulfonate is sourced from PubChem (CID 11171298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).