1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid

C15H22F2O6S — CID 167141191

IUPAC1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
SMILESCOCOC12CC3CC(CC(COC(=O)C(F)(F)S(=O)O)(C3)C1)C2
InChIInChI=1S/C15H22F2O6S/c1-21-9-23-14-5-10-2-11(6-14)4-13(3-10,7-14)8-22-12(18)15(16,17)24(19)20/h10-11H,2-9H2,1H3,(H,19,20)
InChIKeyMUKGQLLAUPRPGO-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.30
Rot. Bonds7

About 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid

1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid (PubChem CID 167141191) has the molecular formula C15H22F2O6S and a molecular weight of 368.40 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
PubChem CID167141191
Molecular FormulaC15H22F2O6S
Molecular Weight368.40 g/mol
Exact Mass368.11
IUPAC Name1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
SMILESCOCOC12CC3CC(CC(COC(=O)C(F)(F)S(=O)O)(C3)C1)C2
InChIInChI=1S/C15H22F2O6S/c1-21-9-23-14-5-10-2-11(6-14)4-13(3-10,7-14)8-22-12(18)15(16,17)24(19)20/h10-11H,2-9H2,1H3,(H,19,20)
InChIKeyMUKGQLLAUPRPGO-UHFFFAOYSA-N
XLogP2.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid
CID 123742418
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 87157316
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid (CID 167141191) is 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid is COCOC12CC3CC(CC(COC(=O)C(F)(F)S(=O)O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid?
The InChIKey is MUKGQLLAUPRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O6S/c1-21-9-23-14-5-10-2-11(6-14)4-13(3-10,7-14)8-22-12(18)15(16,17)24(19)20/h10-11H,2-9H2,1H3,(H,19,20).
What are the key properties of 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid?
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid has a molecular weight of 368.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid is sourced from PubChem (CID 167141191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).