2-methylpropyl 2-(1-adamantyl)ethanesulfonate

C16H28O3S — CID 157315712

IUPAC2-methylpropyl 2-(1-adamantyl)ethanesulfonate
SMILESCC(C)COS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O3S/c1-12(2)11-19-20(17,18)4-3-16-8-13-5-14(9-16)7-15(6-13)10-16/h12-15H,3-11H2,1-2H3
InChIKeyGDJSUSXPPVSCNV-UHFFFAOYSA-N
MW300.46 g/mol
LogP3.60
Rot. Bonds6

About 2-methylpropyl 2-(1-adamantyl)ethanesulfonate

2-methylpropyl 2-(1-adamantyl)ethanesulfonate (PubChem CID 157315712) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is 2-methylpropyl 2-(1-adamantyl)ethanesulfonate.

Molecular Properties

Compound Name2-methylpropyl 2-(1-adamantyl)ethanesulfonate
PubChem CID157315712
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name2-methylpropyl 2-(1-adamantyl)ethanesulfonate
SMILESCC(C)COS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O3S/c1-12(2)11-19-20(17,18)4-3-16-8-13-5-14(9-16)7-15(6-13)10-16/h12-15H,3-11H2,1-2H3
InChIKeyGDJSUSXPPVSCNV-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-(1-adamantyl)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-methylpropyl 2-(1-adamantyl)ethanesulfonate?
The IUPAC name of 2-methylpropyl 2-(1-adamantyl)ethanesulfonate (CID 157315712) is 2-methylpropyl 2-(1-adamantyl)ethanesulfonate.
What is the SMILES notation for 2-methylpropyl 2-(1-adamantyl)ethanesulfonate?
The canonical SMILES for 2-methylpropyl 2-(1-adamantyl)ethanesulfonate is CC(C)COS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-methylpropyl 2-(1-adamantyl)ethanesulfonate?
The InChIKey is GDJSUSXPPVSCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S/c1-12(2)11-19-20(17,18)4-3-16-8-13-5-14(9-16)7-15(6-13)10-16/h12-15H,3-11H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(1-adamantyl)ethanesulfonate?
2-methylpropyl 2-(1-adamantyl)ethanesulfonate has a molecular weight of 300.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(1-adamantyl)ethanesulfonate is sourced from PubChem (CID 157315712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).