6-(1-adamantyl)hexane-1-sulfonic acid

C16H28O3S — CID 13314548

IUPAC6-(1-adamantyl)hexane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O3S/c17-20(18,19)6-4-2-1-3-5-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,1-12H2,(H,17,18,19)
InChIKeyYOXZQYKYFOFELG-UHFFFAOYSA-N
MW300.46 g/mol
LogP4.04
Rot. Bonds7

About 6-(1-adamantyl)hexane-1-sulfonic acid

6-(1-adamantyl)hexane-1-sulfonic acid (PubChem CID 13314548) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is 6-(1-adamantyl)hexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(1-adamantyl)hexane-1-sulfonic acid
PubChem CID13314548
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name6-(1-adamantyl)hexane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O3S/c17-20(18,19)6-4-2-1-3-5-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,1-12H2,(H,17,18,19)
InChIKeyYOXZQYKYFOFELG-UHFFFAOYSA-N
XLogP4.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 54.04
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 6-(1-adamantyl)hexane-1-sulfonic acid?
The IUPAC name of 6-(1-adamantyl)hexane-1-sulfonic acid (CID 13314548) is 6-(1-adamantyl)hexane-1-sulfonic acid.
What is the SMILES notation for 6-(1-adamantyl)hexane-1-sulfonic acid?
The canonical SMILES for 6-(1-adamantyl)hexane-1-sulfonic acid is O=S(=O)(O)CCCCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-(1-adamantyl)hexane-1-sulfonic acid?
The InChIKey is YOXZQYKYFOFELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S/c17-20(18,19)6-4-2-1-3-5-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,1-12H2,(H,17,18,19).
What are the key properties of 6-(1-adamantyl)hexane-1-sulfonic acid?
6-(1-adamantyl)hexane-1-sulfonic acid has a molecular weight of 300.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)hexane-1-sulfonic acid is sourced from PubChem (CID 13314548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).