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

C13H23NO3S — CID 58052689

IUPAC3-(2-adamantyl)-3-aminopropane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H23NO3S/c14-12(1-2-18(15,16)17)13-10-4-8-3-9(6-10)7-11(13)5-8/h8-13H,1-7,14H2,(H,15,16,17)
InChIKeyFWPYLFHQJPRONE-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.66
Rot. Bonds4

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

3-(2-adamantyl)-3-aminopropane-1-sulfonic acid (PubChem CID 58052689) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-(2-adamantyl)-3-aminopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-adamantyl)-3-aminopropane-1-sulfonic acid
PubChem CID58052689
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-(2-adamantyl)-3-aminopropane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H23NO3S/c14-12(1-2-18(15,16)17)13-10-4-8-3-9(6-10)7-11(13)5-8/h8-13H,1-7,14H2,(H,15,16,17)
InChIKeyFWPYLFHQJPRONE-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
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-(2-adamantyl)-3-aminopropane-1-sulfonic acid?
The IUPAC name of 3-(2-adamantyl)-3-aminopropane-1-sulfonic acid (CID 58052689) is 3-(2-adamantyl)-3-aminopropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-adamantyl)-3-aminopropane-1-sulfonic acid?
The canonical SMILES for 3-(2-adamantyl)-3-aminopropane-1-sulfonic acid is NC(CCS(=O)(=O)O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyl)-3-aminopropane-1-sulfonic acid?
The InChIKey is FWPYLFHQJPRONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c14-12(1-2-18(15,16)17)13-10-4-8-3-9(6-10)7-11(13)5-8/h8-13H,1-7,14H2,(H,15,16,17).
What are the key properties of 3-(2-adamantyl)-3-aminopropane-1-sulfonic acid?
3-(2-adamantyl)-3-aminopropane-1-sulfonic acid has a molecular weight of 273.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-3-aminopropane-1-sulfonic acid is sourced from PubChem (CID 58052689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).