3-(4-fluorophenoxy)propane-1-sulfonic acid

C9H11FO4S — CID 18179483

IUPAC3-(4-fluorophenoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc(F)cc1
InChIInChI=1S/C9H11FO4S/c10-8-2-4-9(5-3-8)14-6-1-7-15(11,12)13/h2-5H,1,6-7H2,(H,11,12,13)
InChIKeyQPJXACZANZPAFS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.48
Rot. Bonds5

About 3-(4-fluorophenoxy)propane-1-sulfonic acid

3-(4-fluorophenoxy)propane-1-sulfonic acid (PubChem CID 18179483) has the molecular formula C9H11FO4S and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propane-1-sulfonic acid
PubChem CID18179483
Molecular FormulaC9H11FO4S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name3-(4-fluorophenoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc(F)cc1
InChIInChI=1S/C9H11FO4S/c10-8-2-4-9(5-3-8)14-6-1-7-15(11,12)13/h2-5H,1,6-7H2,(H,11,12,13)
InChIKeyQPJXACZANZPAFS-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.48
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 3-(4-fluorophenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(4-fluorophenoxy)propane-1-sulfonic acid (CID 18179483) is 3-(4-fluorophenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-fluorophenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-fluorophenoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenoxy)propane-1-sulfonic acid?
The InChIKey is QPJXACZANZPAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO4S/c10-8-2-4-9(5-3-8)14-6-1-7-15(11,12)13/h2-5H,1,6-7H2,(H,11,12,13).
What are the key properties of 3-(4-fluorophenoxy)propane-1-sulfonic acid?
3-(4-fluorophenoxy)propane-1-sulfonic acid has a molecular weight of 234.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 18179483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).