1-(2-aminophenoxy)propane-2-sulfonic acid

C9H13NO4S — CID 87262430

IUPAC1-(2-aminophenoxy)propane-2-sulfonic acid
SMILESCC(COc1ccccc1N)S(=O)(=O)O
InChIInChI=1S/C9H13NO4S/c1-7(15(11,12)13)6-14-9-5-3-2-4-8(9)10/h2-5,7H,6,10H2,1H3,(H,11,12,13)
InChIKeyJHDPRJUTCSVJOM-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.92
Rot. Bonds4

About 1-(2-aminophenoxy)propane-2-sulfonic acid

1-(2-aminophenoxy)propane-2-sulfonic acid (PubChem CID 87262430) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-(2-aminophenoxy)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-aminophenoxy)propane-2-sulfonic acid
PubChem CID87262430
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1-(2-aminophenoxy)propane-2-sulfonic acid
SMILESCC(COc1ccccc1N)S(=O)(=O)O
InChIInChI=1S/C9H13NO4S/c1-7(15(11,12)13)6-14-9-5-3-2-4-8(9)10/h2-5,7H,6,10H2,1H3,(H,11,12,13)
InChIKeyJHDPRJUTCSVJOM-UHFFFAOYSA-N
XLogP0.92
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenoxy)propane-2-sulfonic acid?
The IUPAC name of 1-(2-aminophenoxy)propane-2-sulfonic acid (CID 87262430) is 1-(2-aminophenoxy)propane-2-sulfonic acid.
What is the SMILES notation for 1-(2-aminophenoxy)propane-2-sulfonic acid?
The canonical SMILES for 1-(2-aminophenoxy)propane-2-sulfonic acid is CC(COc1ccccc1N)S(=O)(=O)O.
What is the InChIKey of 1-(2-aminophenoxy)propane-2-sulfonic acid?
The InChIKey is JHDPRJUTCSVJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-7(15(11,12)13)6-14-9-5-3-2-4-8(9)10/h2-5,7H,6,10H2,1H3,(H,11,12,13).
What are the key properties of 1-(2-aminophenoxy)propane-2-sulfonic acid?
1-(2-aminophenoxy)propane-2-sulfonic acid has a molecular weight of 231.27 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenoxy)propane-2-sulfonic acid is sourced from PubChem (CID 87262430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).