3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid

C9H17NO3S — CID 58052964

IUPAC3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid
SMILESNCC1C2CCC(CC2)C1S(=O)(=O)O
InChIInChI=1S/C9H17NO3S/c10-5-8-6-1-3-7(4-2-6)9(8)14(11,12)13/h6-9H,1-5,10H2,(H,11,12,13)
InChIKeyNDJPQVXYUGHCEM-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.64
Rot. Bonds2

About 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid

3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid (PubChem CID 58052964) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid.

Molecular Properties

Compound Name3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid
PubChem CID58052964
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid
SMILESNCC1C2CCC(CC2)C1S(=O)(=O)O
InChIInChI=1S/C9H17NO3S/c10-5-8-6-1-3-7(4-2-6)9(8)14(11,12)13/h6-9H,1-5,10H2,(H,11,12,13)
InChIKeyNDJPQVXYUGHCEM-UHFFFAOYSA-N
XLogP0.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid?
The IUPAC name of 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid (CID 58052964) is 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid.
What is the SMILES notation for 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid?
The canonical SMILES for 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid is NCC1C2CCC(CC2)C1S(=O)(=O)O.
What is the InChIKey of 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid?
The InChIKey is NDJPQVXYUGHCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c10-5-8-6-1-3-7(4-2-6)9(8)14(11,12)13/h6-9H,1-5,10H2,(H,11,12,13).
What are the key properties of 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid?
3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid has a molecular weight of 219.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid is sourced from PubChem (CID 58052964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).