1-adamantyl ethenesulfonate

C12H18O3S — CID 20743856

IUPAC1-adamantyl ethenesulfonate
SMILESC=CS(=O)(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O3S/c1-2-16(13,14)15-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2
InChIKeyZMLQKDUQOISPMV-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.45
Rot. Bonds3

About 1-adamantyl ethenesulfonate

1-adamantyl ethenesulfonate (PubChem CID 20743856) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-adamantyl ethenesulfonate.

Molecular Properties

Compound Name1-adamantyl ethenesulfonate
PubChem CID20743856
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-adamantyl ethenesulfonate
SMILESC=CS(=O)(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O3S/c1-2-16(13,14)15-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2
InChIKeyZMLQKDUQOISPMV-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl ethenesulfonate?
The IUPAC name of 1-adamantyl ethenesulfonate (CID 20743856) is 1-adamantyl ethenesulfonate.
What is the SMILES notation for 1-adamantyl ethenesulfonate?
The canonical SMILES for 1-adamantyl ethenesulfonate is C=CS(=O)(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl ethenesulfonate?
The InChIKey is ZMLQKDUQOISPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-2-16(13,14)15-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2.
What are the key properties of 1-adamantyl ethenesulfonate?
1-adamantyl ethenesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl ethenesulfonate is sourced from PubChem (CID 20743856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).