3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid

C11H15NO4S — CID 88540165

IUPAC3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C1CC(N)CO1
InChIInChI=1S/C11H15NO4S/c1-7-2-3-9(17(13,14)15)5-10(7)11-4-8(12)6-16-11/h2-3,5,8,11H,4,6,12H2,1H3,(H,13,14,15)
InChIKeyDVKUJHPMGYJDJQ-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.03
Rot. Bonds2

About 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid

3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid (PubChem CID 88540165) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid
PubChem CID88540165
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C1CC(N)CO1
InChIInChI=1S/C11H15NO4S/c1-7-2-3-9(17(13,14)15)5-10(7)11-4-8(12)6-16-11/h2-3,5,8,11H,4,6,12H2,1H3,(H,13,14,15)
InChIKeyDVKUJHPMGYJDJQ-UHFFFAOYSA-N
XLogP1.03
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid?
The IUPAC name of 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid (CID 88540165) is 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1C1CC(N)CO1.
What is the InChIKey of 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid?
The InChIKey is DVKUJHPMGYJDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-2-3-9(17(13,14)15)5-10(7)11-4-8(12)6-16-11/h2-3,5,8,11H,4,6,12H2,1H3,(H,13,14,15).
What are the key properties of 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid?
3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid has a molecular weight of 257.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminooxolan-2-yl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 88540165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).