1-(1-adamantyl)ethanesulfonic acid

C12H20O3S — CID 87187268

IUPAC1-(1-adamantyl)ethanesulfonic acid
SMILESCC(C12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C12H20O3S/c1-8(16(13,14)15)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3,(H,13,14,15)
InChIKeyYNYLAEPJHHCXKY-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.48
Rot. Bonds2

About 1-(1-adamantyl)ethanesulfonic acid

1-(1-adamantyl)ethanesulfonic acid (PubChem CID 87187268) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-(1-adamantyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1-adamantyl)ethanesulfonic acid
PubChem CID87187268
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name1-(1-adamantyl)ethanesulfonic acid
SMILESCC(C12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C12H20O3S/c1-8(16(13,14)15)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3,(H,13,14,15)
InChIKeyYNYLAEPJHHCXKY-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(1-adamantyl)ethanesulfonic acid?
The IUPAC name of 1-(1-adamantyl)ethanesulfonic acid (CID 87187268) is 1-(1-adamantyl)ethanesulfonic acid.
What is the SMILES notation for 1-(1-adamantyl)ethanesulfonic acid?
The canonical SMILES for 1-(1-adamantyl)ethanesulfonic acid is CC(C12CC3CC(CC(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 1-(1-adamantyl)ethanesulfonic acid?
The InChIKey is YNYLAEPJHHCXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-8(16(13,14)15)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 1-(1-adamantyl)ethanesulfonic acid?
1-(1-adamantyl)ethanesulfonic acid has a molecular weight of 244.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)ethanesulfonic acid is sourced from PubChem (CID 87187268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).