2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid

C15H24F2O5S — CID 88968493

IUPAC2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
SMILESCCC1(O)C2CC3CC(C2)C(COCC(F)(F)S(=O)(=O)O)C1C3
InChIInChI=1S/C15H24F2O5S/c1-2-14(18)11-4-9-3-10(6-11)12(13(14)5-9)7-22-8-15(16,17)23(19,20)21/h9-13,18H,2-8H2,1H3,(H,19,20,21)
InChIKeySPQMACDQKWPMLM-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.31
Rot. Bonds6

About 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid

2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid (PubChem CID 88968493) has the molecular formula C15H24F2O5S and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
PubChem CID88968493
Molecular FormulaC15H24F2O5S
Molecular Weight354.42 g/mol
Exact Mass354.13
IUPAC Name2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
SMILESCCC1(O)C2CC3CC(C2)C(COCC(F)(F)S(=O)(=O)O)C1C3
InChIInChI=1S/C15H24F2O5S/c1-2-14(18)11-4-9-3-10(6-11)12(13(14)5-9)7-22-8-15(16,17)23(19,20)21/h9-13,18H,2-8H2,1H3,(H,19,20,21)
InChIKeySPQMACDQKWPMLM-UHFFFAOYSA-N
XLogP2.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid 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-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid (CID 88968493) is 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid is CCC1(O)C2CC3CC(C2)C(COCC(F)(F)S(=O)(=O)O)C1C3.
What is the InChIKey of 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is SPQMACDQKWPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O5S/c1-2-14(18)11-4-9-3-10(6-11)12(13(14)5-9)7-22-8-15(16,17)23(19,20)21/h9-13,18H,2-8H2,1H3,(H,19,20,21).
What are the key properties of 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid?
2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 354.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 88968493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).