2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid

C14H22O5S — CID 130402948

IUPAC2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O5S/c15-13(9-20(16,17)18)19-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2,(H,16,17,18)
InChIKeyABJOZOGBXHQHDV-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.02
Rot. Bonds5

About 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid

2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid (PubChem CID 130402948) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
PubChem CID130402948
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O5S/c15-13(9-20(16,17)18)19-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2,(H,16,17,18)
InChIKeyABJOZOGBXHQHDV-UHFFFAOYSA-N
XLogP2.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
2-(1-adamantyl)ethyl 2-chloroacetate
CID 585346
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
2-(1-adamantyl)ethoxymethanedithioic acid
CID 71681530
4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate
CID 91715223
2-(1-adamantyl)ethyl N-ethylcarbamate
CID 5173684
2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate
CID 10517844
2-(1-adamantyl)ethoxymethyl acetate
CID 118688895
bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid
CID 123637364
carbonic acid;1-(2-ethoxyethyl)adamantane
CID 70179289
2-(1-adamantyl)ethyl 5-(2-hydroxyethylamino)pentyl carbonate
CID 170693426
2-(1-adamantyl)ethyl 3-bromobenzoate
CID 585353

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid (CID 130402948) is 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid?
The InChIKey is ABJOZOGBXHQHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c15-13(9-20(16,17)18)19-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1-9H2,(H,16,17,18).
What are the key properties of 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid?
2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid has a molecular weight of 302.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 130402948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).