5-(1-adamantyl)hexane-1-sulfonic acid

C16H28O3S — CID 58052720

IUPAC5-(1-adamantyl)hexane-1-sulfonic acid
SMILESCC(CCCCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O3S/c1-12(4-2-3-5-20(17,18)19)16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,2-11H2,1H3,(H,17,18,19)
InChIKeyLWUYKMDYYMALGS-UHFFFAOYSA-N
MW300.46 g/mol
LogP3.90
Rot. Bonds6

About 5-(1-adamantyl)hexane-1-sulfonic acid

5-(1-adamantyl)hexane-1-sulfonic acid (PubChem CID 58052720) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is 5-(1-adamantyl)hexane-1-sulfonic acid.

Molecular Properties

Compound Name5-(1-adamantyl)hexane-1-sulfonic acid
PubChem CID58052720
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name5-(1-adamantyl)hexane-1-sulfonic acid
SMILESCC(CCCCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O3S/c1-12(4-2-3-5-20(17,18)19)16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,2-11H2,1H3,(H,17,18,19)
InChIKeyLWUYKMDYYMALGS-UHFFFAOYSA-N
XLogP3.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(1-adamantyl)hexane-1-sulfonic acid?
The IUPAC name of 5-(1-adamantyl)hexane-1-sulfonic acid (CID 58052720) is 5-(1-adamantyl)hexane-1-sulfonic acid.
What is the SMILES notation for 5-(1-adamantyl)hexane-1-sulfonic acid?
The canonical SMILES for 5-(1-adamantyl)hexane-1-sulfonic acid is CC(CCCCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantyl)hexane-1-sulfonic acid?
The InChIKey is LWUYKMDYYMALGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S/c1-12(4-2-3-5-20(17,18)19)16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,2-11H2,1H3,(H,17,18,19).
What are the key properties of 5-(1-adamantyl)hexane-1-sulfonic acid?
5-(1-adamantyl)hexane-1-sulfonic acid has a molecular weight of 300.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)hexane-1-sulfonic acid is sourced from PubChem (CID 58052720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).