2-(1-adamantyloxy)ethanesulfonate

C12H19O4S- — CID 140797864

IUPAC2-(1-adamantyloxy)ethanesulfonate
SMILESO=S(=O)([O-])CCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O4S/c13-17(14,15)2-1-16-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,13,14,15)/p-1
InChIKeyRBBKRGSYWHVGQK-UHFFFAOYSA-M
MW259.35 g/mol
LogP1.52
Rot. Bonds4

About 2-(1-adamantyloxy)ethanesulfonate

2-(1-adamantyloxy)ethanesulfonate (PubChem CID 140797864) has the molecular formula C12H19O4S- and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(1-adamantyloxy)ethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantyloxy)ethanesulfonate
PubChem CID140797864
Molecular FormulaC12H19O4S-
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name2-(1-adamantyloxy)ethanesulfonate
SMILESO=S(=O)([O-])CCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O4S/c13-17(14,15)2-1-16-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,13,14,15)/p-1
InChIKeyRBBKRGSYWHVGQK-UHFFFAOYSA-M
XLogP1.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyloxy)ethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)ethanesulfonate?
The IUPAC name of 2-(1-adamantyloxy)ethanesulfonate (CID 140797864) is 2-(1-adamantyloxy)ethanesulfonate.
What is the SMILES notation for 2-(1-adamantyloxy)ethanesulfonate?
The canonical SMILES for 2-(1-adamantyloxy)ethanesulfonate is O=S(=O)([O-])CCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyloxy)ethanesulfonate?
The InChIKey is RBBKRGSYWHVGQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O4S/c13-17(14,15)2-1-16-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,13,14,15)/p-1.
What are the key properties of 2-(1-adamantyloxy)ethanesulfonate?
2-(1-adamantyloxy)ethanesulfonate has a molecular weight of 259.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)ethanesulfonate is sourced from PubChem (CID 140797864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).