ethyl adamantane-1-sulfonate

C12H20O3S — CID 23498324

IUPACethyl adamantane-1-sulfonate
SMILESCCOS(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O3S/c1-2-15-16(13,14)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3
InChIKeyISBXEIGSLQVRFE-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.32
Rot. Bonds3

About ethyl adamantane-1-sulfonate

ethyl adamantane-1-sulfonate (PubChem CID 23498324) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethyl adamantane-1-sulfonate.

Molecular Properties

Compound Nameethyl adamantane-1-sulfonate
PubChem CID23498324
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Nameethyl adamantane-1-sulfonate
SMILESCCOS(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O3S/c1-2-15-16(13,14)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3
InChIKeyISBXEIGSLQVRFE-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.32
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 ethyl adamantane-1-sulfonate?
The IUPAC name of ethyl adamantane-1-sulfonate (CID 23498324) is ethyl adamantane-1-sulfonate.
What is the SMILES notation for ethyl adamantane-1-sulfonate?
The canonical SMILES for ethyl adamantane-1-sulfonate is CCOS(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl adamantane-1-sulfonate?
The InChIKey is ISBXEIGSLQVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-2-15-16(13,14)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3.
What are the key properties of ethyl adamantane-1-sulfonate?
ethyl adamantane-1-sulfonate has a molecular weight of 244.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl adamantane-1-sulfonate is sourced from PubChem (CID 23498324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).