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

C6H6O5S — CID 170109594

IUPAC(5-oxo-2H-furan-4-yl) ethenesulfonate
SMILESC=CS(=O)(=O)OC1=CCOC1=O
InChIInChI=1S/C6H6O5S/c1-2-12(8,9)11-5-3-4-10-6(5)7/h2-3H,1,4H2
InChIKeyYBAMXLZZKUHEKQ-UHFFFAOYSA-N
MW190.18 g/mol
LogP-0.08
Rot. Bonds3

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

(5-oxo-2H-furan-4-yl) ethenesulfonate (PubChem CID 170109594) has the molecular formula C6H6O5S and a molecular weight of 190.18 g/mol. Its IUPAC name is (5-oxo-2H-furan-4-yl) ethenesulfonate.

Molecular Properties

Compound Name(5-oxo-2H-furan-4-yl) ethenesulfonate
PubChem CID170109594
Molecular FormulaC6H6O5S
Molecular Weight190.18 g/mol
Exact Mass189.99
IUPAC Name(5-oxo-2H-furan-4-yl) ethenesulfonate
SMILESC=CS(=O)(=O)OC1=CCOC1=O
InChIInChI=1S/C6H6O5S/c1-2-12(8,9)11-5-3-4-10-6(5)7/h2-3H,1,4H2
InChIKeyYBAMXLZZKUHEKQ-UHFFFAOYSA-N
XLogP-0.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 5-0.08
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) ethenesulfonate?
The IUPAC name of (5-oxo-2H-furan-4-yl) ethenesulfonate (CID 170109594) is (5-oxo-2H-furan-4-yl) ethenesulfonate.
What is the SMILES notation for (5-oxo-2H-furan-4-yl) ethenesulfonate?
The canonical SMILES for (5-oxo-2H-furan-4-yl) ethenesulfonate is C=CS(=O)(=O)OC1=CCOC1=O.
What is the InChIKey of (5-oxo-2H-furan-4-yl) ethenesulfonate?
The InChIKey is YBAMXLZZKUHEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5S/c1-2-12(8,9)11-5-3-4-10-6(5)7/h2-3H,1,4H2.
What are the key properties of (5-oxo-2H-furan-4-yl) ethenesulfonate?
(5-oxo-2H-furan-4-yl) ethenesulfonate has a molecular weight of 190.18 g/mol, XLogP of -0.08, 3 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) ethenesulfonate is sourced from PubChem (CID 170109594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).