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

C8H12O4S — CID 23361615

IUPAC4-(furan-3-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCc1ccoc1
InChIInChI=1S/C8H12O4S/c9-13(10,11)6-2-1-3-8-4-5-12-7-8/h4-5,7H,1-3,6H2,(H,9,10,11)
InChIKeyLXSHBNFBSGNBMN-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.49
Rot. Bonds5

About 4-(furan-3-yl)butane-1-sulfonic acid

4-(furan-3-yl)butane-1-sulfonic acid (PubChem CID 23361615) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-(furan-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(furan-3-yl)butane-1-sulfonic acid
PubChem CID23361615
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name4-(furan-3-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCc1ccoc1
InChIInChI=1S/C8H12O4S/c9-13(10,11)6-2-1-3-8-4-5-12-7-8/h4-5,7H,1-3,6H2,(H,9,10,11)
InChIKeyLXSHBNFBSGNBMN-UHFFFAOYSA-N
XLogP1.49
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(furan-3-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(furan-3-yl)butane-1-sulfonic acid (CID 23361615) is 4-(furan-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(furan-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(furan-3-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCCc1ccoc1.
What is the InChIKey of 4-(furan-3-yl)butane-1-sulfonic acid?
The InChIKey is LXSHBNFBSGNBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-13(10,11)6-2-1-3-8-4-5-12-7-8/h4-5,7H,1-3,6H2,(H,9,10,11).
What are the key properties of 4-(furan-3-yl)butane-1-sulfonic acid?
4-(furan-3-yl)butane-1-sulfonic acid has a molecular weight of 204.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 23361615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).