4-thiophen-3-yloxybutane-1-sulfonic acid

C8H12O4S2 — CID 23361597

IUPAC4-thiophen-3-yloxybutane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOc1ccsc1
InChIInChI=1S/C8H12O4S2/c9-14(10,11)6-2-1-4-12-8-3-5-13-7-8/h3,5,7H,1-2,4,6H2,(H,9,10,11)
InChIKeyLBFQYWPVRGPMSD-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.79
Rot. Bonds6

About 4-thiophen-3-yloxybutane-1-sulfonic acid

4-thiophen-3-yloxybutane-1-sulfonic acid (PubChem CID 23361597) has the molecular formula C8H12O4S2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-thiophen-3-yloxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-thiophen-3-yloxybutane-1-sulfonic acid
PubChem CID23361597
Molecular FormulaC8H12O4S2
Molecular Weight236.31 g/mol
Exact Mass236.02
IUPAC Name4-thiophen-3-yloxybutane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOc1ccsc1
InChIInChI=1S/C8H12O4S2/c9-14(10,11)6-2-1-4-12-8-3-5-13-7-8/h3,5,7H,1-2,4,6H2,(H,9,10,11)
InChIKeyLBFQYWPVRGPMSD-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-thiophen-3-yloxybutane-1-sulfonic acid?
The IUPAC name of 4-thiophen-3-yloxybutane-1-sulfonic acid (CID 23361597) is 4-thiophen-3-yloxybutane-1-sulfonic acid.
What is the SMILES notation for 4-thiophen-3-yloxybutane-1-sulfonic acid?
The canonical SMILES for 4-thiophen-3-yloxybutane-1-sulfonic acid is O=S(=O)(O)CCCCOc1ccsc1.
What is the InChIKey of 4-thiophen-3-yloxybutane-1-sulfonic acid?
The InChIKey is LBFQYWPVRGPMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S2/c9-14(10,11)6-2-1-4-12-8-3-5-13-7-8/h3,5,7H,1-2,4,6H2,(H,9,10,11).
What are the key properties of 4-thiophen-3-yloxybutane-1-sulfonic acid?
4-thiophen-3-yloxybutane-1-sulfonic acid has a molecular weight of 236.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-yloxybutane-1-sulfonic acid is sourced from PubChem (CID 23361597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).