1-(1-adamantyloxy)-2-cyclohexylethanesulfonate

C18H29O4S- — CID 156663602

IUPAC1-(1-adamantyloxy)-2-cyclohexylethanesulfonate
SMILESO=S(=O)([O-])C(CC1CCCCC1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O4S/c19-23(20,21)17(9-13-4-2-1-3-5-13)22-18-10-14-6-15(11-18)8-16(7-14)12-18/h13-17H,1-12H2,(H,19,20,21)/p-1
InChIKeyHQVHWCYBJSUNDL-UHFFFAOYSA-M
MW341.49 g/mol
LogP3.81
Rot. Bonds5

About 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate

1-(1-adamantyloxy)-2-cyclohexylethanesulfonate (PubChem CID 156663602) has the molecular formula C18H29O4S- and a molecular weight of 341.49 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate.

Molecular Properties

Compound Name1-(1-adamantyloxy)-2-cyclohexylethanesulfonate
PubChem CID156663602
Molecular FormulaC18H29O4S-
Molecular Weight341.49 g/mol
Exact Mass341.18
IUPAC Name1-(1-adamantyloxy)-2-cyclohexylethanesulfonate
SMILESO=S(=O)([O-])C(CC1CCCCC1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O4S/c19-23(20,21)17(9-13-4-2-1-3-5-13)22-18-10-14-6-15(11-18)8-16(7-14)12-18/h13-17H,1-12H2,(H,19,20,21)/p-1
InChIKeyHQVHWCYBJSUNDL-UHFFFAOYSA-M
XLogP3.81
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate 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 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate?
The IUPAC name of 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate (CID 156663602) is 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate.
What is the SMILES notation for 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate?
The canonical SMILES for 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate is O=S(=O)([O-])C(CC1CCCCC1)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate?
The InChIKey is HQVHWCYBJSUNDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O4S/c19-23(20,21)17(9-13-4-2-1-3-5-13)22-18-10-14-6-15(11-18)8-16(7-14)12-18/h13-17H,1-12H2,(H,19,20,21)/p-1.
What are the key properties of 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate?
1-(1-adamantyloxy)-2-cyclohexylethanesulfonate has a molecular weight of 341.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-2-cyclohexylethanesulfonate is sourced from PubChem (CID 156663602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).