3-(1-adamantylamino)propane-1-sulfonic acid

C13H23NO3S — CID 11391661

IUPAC3-(1-adamantylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO3S/c15-18(16,17)3-1-2-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,14H,1-9H2,(H,15,16,17)
InChIKeyRSVQKBYTFFJXRP-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.82
Rot. Bonds5

About 3-(1-adamantylamino)propane-1-sulfonic acid

3-(1-adamantylamino)propane-1-sulfonic acid (PubChem CID 11391661) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-(1-adamantylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantylamino)propane-1-sulfonic acid
PubChem CID11391661
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-(1-adamantylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO3S/c15-18(16,17)3-1-2-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,14H,1-9H2,(H,15,16,17)
InChIKeyRSVQKBYTFFJXRP-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantylamino)propane-1-sulfonic acid (CID 11391661) is 3-(1-adamantylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylamino)propane-1-sulfonic acid?
The InChIKey is RSVQKBYTFFJXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c15-18(16,17)3-1-2-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,14H,1-9H2,(H,15,16,17).
What are the key properties of 3-(1-adamantylamino)propane-1-sulfonic acid?
3-(1-adamantylamino)propane-1-sulfonic acid has a molecular weight of 273.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11391661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).