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

C11H16FNO3S — CID 58691927

IUPAC3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCc1ccccc1F
InChIInChI=1S/C11H16FNO3S/c12-11-5-2-1-4-10(11)6-8-13-7-3-9-17(14,15)16/h1-2,4-5,13H,3,6-9H2,(H,14,15,16)
InChIKeySIWPUWNRAQWSSD-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.24
Rot. Bonds7

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

3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid (PubChem CID 58691927) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid
PubChem CID58691927
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCc1ccccc1F
InChIInChI=1S/C11H16FNO3S/c12-11-5-2-1-4-10(11)6-8-13-7-3-9-17(14,15)16/h1-2,4-5,13H,3,6-9H2,(H,14,15,16)
InChIKeySIWPUWNRAQWSSD-UHFFFAOYSA-N
XLogP1.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
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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Related Compounds

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N-[2-[2-(2-fluorophenyl)ethylamino]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid (CID 58691927) is 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNCCc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid?
The InChIKey is SIWPUWNRAQWSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c12-11-5-2-1-4-10(11)6-8-13-7-3-9-17(14,15)16/h1-2,4-5,13H,3,6-9H2,(H,14,15,16).
What are the key properties of 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid?
3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid has a molecular weight of 261.32 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 58691927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).