furan-2-yl ethanesulfonate

C6H8O4S — CID 20568043

IUPACfuran-2-yl ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccco1
InChIInChI=1S/C6H8O4S/c1-2-11(7,8)10-6-4-3-5-9-6/h3-5H,2H2,1H3
InChIKeyLUIBOWJXFXOXAP-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.01
Rot. Bonds3

About furan-2-yl ethanesulfonate

furan-2-yl ethanesulfonate (PubChem CID 20568043) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is furan-2-yl ethanesulfonate.

Molecular Properties

Compound Namefuran-2-yl ethanesulfonate
PubChem CID20568043
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Namefuran-2-yl ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccco1
InChIInChI=1S/C6H8O4S/c1-2-11(7,8)10-6-4-3-5-9-6/h3-5H,2H2,1H3
InChIKeyLUIBOWJXFXOXAP-UHFFFAOYSA-N
XLogP1.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 furan-2-yl ethanesulfonate?
The IUPAC name of furan-2-yl ethanesulfonate (CID 20568043) is furan-2-yl ethanesulfonate.
What is the SMILES notation for furan-2-yl ethanesulfonate?
The canonical SMILES for furan-2-yl ethanesulfonate is CCS(=O)(=O)Oc1ccco1.
What is the InChIKey of furan-2-yl ethanesulfonate?
The InChIKey is LUIBOWJXFXOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-2-11(7,8)10-6-4-3-5-9-6/h3-5H,2H2,1H3.
What are the key properties of furan-2-yl ethanesulfonate?
furan-2-yl ethanesulfonate has a molecular weight of 176.19 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl ethanesulfonate is sourced from PubChem (CID 20568043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).