2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C15H22F2O5S — CID 58021599

IUPAC2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC12CC3CC(C)(C1)CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H22F2O5S/c1-12-3-10-4-13(2,6-12)8-14(5-10,7-12)9-22-11(18)15(16,17)23(19,20)21/h10H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyDIJGTYKZRAYXLG-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.01
Rot. Bonds4

About 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58021599) has the molecular formula C15H22F2O5S and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58021599
Molecular FormulaC15H22F2O5S
Molecular Weight352.40 g/mol
Exact Mass352.12
IUPAC Name2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC12CC3CC(C)(C1)CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H22F2O5S/c1-12-3-10-4-13(2,6-12)8-14(5-10,7-12)9-22-11(18)15(16,17)23(19,20)21/h10H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyDIJGTYKZRAYXLG-UHFFFAOYSA-N
XLogP3.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-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

(3-Hydroxy-1-adamantyl)methyl 2,2-difluoro-2-fluorosulfonylacetate
CID 140199707
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 25229892
Sodium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfinate
CID 44224730
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfinic acid
CID 44224731
((1-Adamantyl)methoxycarbonyl) difluoromethanesulfonic acid
CID 44224733
2-[2-(Adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 46186309
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine
CID 46900982
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 51050703
2-((4-Oxo-1-adamantyl)carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 57574400
2-[4-(1-Adamantylmethoxy)-4-oxobutanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 57673609
(3,5-Dimethyl-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57679490
(3,5-Dimethyl-1-adamantyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57679491

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 58021599) is 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC12CC3CC(C)(C1)CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is DIJGTYKZRAYXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O5S/c1-12-3-10-4-13(2,6-12)8-14(5-10,7-12)9-22-11(18)15(16,17)23(19,20)21/h10H,3-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 352.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58021599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).