3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid

C11H15FO4S — CID 88726810

IUPAC3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCc1ccc(F)cc1
InChIInChI=1S/C11H15FO4S/c12-11-4-2-10(3-5-11)6-8-16-7-1-9-17(13,14)15/h2-5H,1,6-9H2,(H,13,14,15)
InChIKeyXNMMSYDZJBDCSF-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.66
Rot. Bonds7

About 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid

3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid (PubChem CID 88726810) has the molecular formula C11H15FO4S and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid
PubChem CID88726810
Molecular FormulaC11H15FO4S
Molecular Weight262.30 g/mol
Exact Mass262.07
IUPAC Name3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCc1ccc(F)cc1
InChIInChI=1S/C11H15FO4S/c12-11-4-2-10(3-5-11)6-8-16-7-1-9-17(13,14)15/h2-5H,1,6-9H2,(H,13,14,15)
InChIKeyXNMMSYDZJBDCSF-UHFFFAOYSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.66
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-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid (CID 88726810) is 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOCCc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid?
The InChIKey is XNMMSYDZJBDCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO4S/c12-11-4-2-10(3-5-11)6-8-16-7-1-9-17(13,14)15/h2-5H,1,6-9H2,(H,13,14,15).
What are the key properties of 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid?
3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid has a molecular weight of 262.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88726810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).