2-(1-adamantyl)-3-aminopropane-1-sulfonic acid

C13H23NO3S — CID 58052789

IUPAC2-(1-adamantyl)-3-aminopropane-1-sulfonic acid
SMILESNCC(CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO3S/c14-7-12(8-18(15,16)17)13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12H,1-8,14H2,(H,15,16,17)
InChIKeyBIDZFTKYTXVSCZ-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.67
Rot. Bonds4

About 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid

2-(1-adamantyl)-3-aminopropane-1-sulfonic acid (PubChem CID 58052789) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-3-aminopropane-1-sulfonic acid
PubChem CID58052789
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-(1-adamantyl)-3-aminopropane-1-sulfonic acid
SMILESNCC(CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO3S/c14-7-12(8-18(15,16)17)13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12H,1-8,14H2,(H,15,16,17)
InChIKeyBIDZFTKYTXVSCZ-UHFFFAOYSA-N
XLogP1.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.67
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 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid?
The IUPAC name of 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid (CID 58052789) is 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid is NCC(CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid?
The InChIKey is BIDZFTKYTXVSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c14-7-12(8-18(15,16)17)13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12H,1-8,14H2,(H,15,16,17).
What are the key properties of 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid?
2-(1-adamantyl)-3-aminopropane-1-sulfonic acid has a molecular weight of 273.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-3-aminopropane-1-sulfonic acid is sourced from PubChem (CID 58052789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).