3-(furan-2-carbonyloxy)propane-1-sulfonate

C8H9O6S- — CID 140586101

IUPAC3-(furan-2-carbonyloxy)propane-1-sulfonate
SMILESO=C(OCCCS(=O)(=O)[O-])c1ccco1
InChIInChI=1S/C8H10O6S/c9-8(7-3-1-4-13-7)14-5-2-6-15(10,11)12/h1,3-4H,2,5-6H2,(H,10,11,12)/p-1
InChIKeyGWCTZOSLTNYACQ-UHFFFAOYSA-M
MW233.22 g/mol
LogP0.37
Rot. Bonds5

About 3-(furan-2-carbonyloxy)propane-1-sulfonate

3-(furan-2-carbonyloxy)propane-1-sulfonate (PubChem CID 140586101) has the molecular formula C8H9O6S- and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(furan-2-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(furan-2-carbonyloxy)propane-1-sulfonate
PubChem CID140586101
Molecular FormulaC8H9O6S-
Molecular Weight233.22 g/mol
Exact Mass233.01
IUPAC Name3-(furan-2-carbonyloxy)propane-1-sulfonate
SMILESO=C(OCCCS(=O)(=O)[O-])c1ccco1
InChIInChI=1S/C8H10O6S/c9-8(7-3-1-4-13-7)14-5-2-6-15(10,11)12/h1,3-4H,2,5-6H2,(H,10,11,12)/p-1
InChIKeyGWCTZOSLTNYACQ-UHFFFAOYSA-M
XLogP0.37
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(furan-2-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 3-(furan-2-carbonyloxy)propane-1-sulfonate (CID 140586101) is 3-(furan-2-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 3-(furan-2-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for 3-(furan-2-carbonyloxy)propane-1-sulfonate is O=C(OCCCS(=O)(=O)[O-])c1ccco1.
What is the InChIKey of 3-(furan-2-carbonyloxy)propane-1-sulfonate?
The InChIKey is GWCTZOSLTNYACQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O6S/c9-8(7-3-1-4-13-7)14-5-2-6-15(10,11)12/h1,3-4H,2,5-6H2,(H,10,11,12)/p-1.
What are the key properties of 3-(furan-2-carbonyloxy)propane-1-sulfonate?
3-(furan-2-carbonyloxy)propane-1-sulfonate has a molecular weight of 233.22 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 140586101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).