1-(furan-3-yl)butane-1-sulfonic acid

C8H12O4S — CID 57161569

IUPAC1-(furan-3-yl)butane-1-sulfonic acid
SMILESCCCC(c1ccoc1)S(=O)(=O)O
InChIInChI=1S/C8H12O4S/c1-2-3-8(13(9,10)11)7-4-5-12-6-7/h4-6,8H,2-3H2,1H3,(H,9,10,11)
InChIKeyGFLKJGWOSVEBMR-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.01
Rot. Bonds4

About 1-(furan-3-yl)butane-1-sulfonic acid

1-(furan-3-yl)butane-1-sulfonic acid (PubChem CID 57161569) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 1-(furan-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(furan-3-yl)butane-1-sulfonic acid
PubChem CID57161569
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name1-(furan-3-yl)butane-1-sulfonic acid
SMILESCCCC(c1ccoc1)S(=O)(=O)O
InChIInChI=1S/C8H12O4S/c1-2-3-8(13(9,10)11)7-4-5-12-6-7/h4-6,8H,2-3H2,1H3,(H,9,10,11)
InChIKeyGFLKJGWOSVEBMR-UHFFFAOYSA-N
XLogP2.01
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(furan-3-yl)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)butane-1-sulfonic acid?
The IUPAC name of 1-(furan-3-yl)butane-1-sulfonic acid (CID 57161569) is 1-(furan-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 1-(furan-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 1-(furan-3-yl)butane-1-sulfonic acid is CCCC(c1ccoc1)S(=O)(=O)O.
What is the InChIKey of 1-(furan-3-yl)butane-1-sulfonic acid?
The InChIKey is GFLKJGWOSVEBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-2-3-8(13(9,10)11)7-4-5-12-6-7/h4-6,8H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 1-(furan-3-yl)butane-1-sulfonic acid?
1-(furan-3-yl)butane-1-sulfonic acid has a molecular weight of 204.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 57161569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).