2-oxo-4-propyl-3H-furan-3-sulfonic acid

C7H10O5S — CID 175522318

IUPAC2-oxo-4-propyl-3H-furan-3-sulfonic acid
SMILESCCCC1=COC(=O)C1S(=O)(=O)O
InChIInChI=1S/C7H10O5S/c1-2-3-5-4-12-7(8)6(5)13(9,10)11/h4,6H,2-3H2,1H3,(H,9,10,11)
InChIKeyQXYHMWVGELQLRO-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.48
Rot. Bonds3

About 2-oxo-4-propyl-3H-furan-3-sulfonic acid

2-oxo-4-propyl-3H-furan-3-sulfonic acid (PubChem CID 175522318) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-oxo-4-propyl-3H-furan-3-sulfonic acid.

Molecular Properties

Compound Name2-oxo-4-propyl-3H-furan-3-sulfonic acid
PubChem CID175522318
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name2-oxo-4-propyl-3H-furan-3-sulfonic acid
SMILESCCCC1=COC(=O)C1S(=O)(=O)O
InChIInChI=1S/C7H10O5S/c1-2-3-5-4-12-7(8)6(5)13(9,10)11/h4,6H,2-3H2,1H3,(H,9,10,11)
InChIKeyQXYHMWVGELQLRO-UHFFFAOYSA-N
XLogP0.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethanesulfonic acid;3-methyloxet-2-one
CID 87733563
3-acetyl-4-methyl-3H-furan-2-one
CID 3642185
2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid
CID 178075829
3-hydroxy-4-methyl-3H-furan-2-one
CID 19877455
3,4-bis(chloromethyl)-3H-furan-2-one
CID 67643877
4-hydroxy-3-methyl-3H-furan-2-one
CID 70112781
1,5-dipropylcyclopentene
CID 151956765
3-propyl-2,5-dihydrofuran-2-ol
CID 163778108
(4S)-3,4-dipropylcyclohex-2-en-1-one
CID 155930761
4-ethyl-3-propyl-4H-1,2-oxazol-5-one
CID 45098999
butane;sulfuric acid;zinc
CID 175431012
4-methyl-2,5-dioxooxolane-3-sulfonic acid
CID 15435156

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-propyl-3H-furan-3-sulfonic acid?
The IUPAC name of 2-oxo-4-propyl-3H-furan-3-sulfonic acid (CID 175522318) is 2-oxo-4-propyl-3H-furan-3-sulfonic acid.
What is the SMILES notation for 2-oxo-4-propyl-3H-furan-3-sulfonic acid?
The canonical SMILES for 2-oxo-4-propyl-3H-furan-3-sulfonic acid is CCCC1=COC(=O)C1S(=O)(=O)O.
What is the InChIKey of 2-oxo-4-propyl-3H-furan-3-sulfonic acid?
The InChIKey is QXYHMWVGELQLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-2-3-5-4-12-7(8)6(5)13(9,10)11/h4,6H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 2-oxo-4-propyl-3H-furan-3-sulfonic acid?
2-oxo-4-propyl-3H-furan-3-sulfonic acid has a molecular weight of 206.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-propyl-3H-furan-3-sulfonic acid is sourced from PubChem (CID 175522318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).