(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate

C14H20F2O6S — CID 118358659

IUPAC(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
SMILESCOS(=O)(=O)C(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20F2O6S/c1-21-23(19,20)14(15,16)11(17)22-8-12-3-9-2-10(4-12)6-13(18,5-9)7-12/h9-10,18H,2-8H2,1H3
InChIKeyPVWRNHJURHQKGB-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.43
Rot. Bonds5

About (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate

(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate (PubChem CID 118358659) has the molecular formula C14H20F2O6S and a molecular weight of 354.37 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
PubChem CID118358659
Molecular FormulaC14H20F2O6S
Molecular Weight354.37 g/mol
Exact Mass354.09
IUPAC Name(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
SMILESCOS(=O)(=O)C(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20F2O6S/c1-21-23(19,20)14(15,16)11(17)22-8-12-3-9-2-10(4-12)6-13(18,5-9)7-12/h9-10,18H,2-8H2,1H3
InChIKeyPVWRNHJURHQKGB-UHFFFAOYSA-N
XLogP1.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-Hydroxy-1-adamantyl)methyl 2,2-difluoro-2-fluorosulfonylacetate
CID 140199707
1,1-Difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 24755564
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfinic acid
CID 44224731
((1-Adamantyl)methoxycarbonyl) difluoromethanesulfonic acid
CID 44224733
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 51050703
(3-Methoxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57679504
(3-Methoxy-1-adamantyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57679505
[(1-Adamantylmethoxy)carbonyl]difluoromethanesulfonate
CID 57679508
(3-Hydroxy-1-adamantyl)methyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 57760126
(3-Hydroxy-1-adamantyl)methyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 57760127
(3-Hydroxy-1-adamantyl)methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 57760244
(3-Hydroxy-1-adamantyl)methyl 2-fluoro-2-(trioxidanylsulfanyl)propanoate
CID 57760245

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate (CID 118358659) is (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate is COS(=O)(=O)C(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate?
The InChIKey is PVWRNHJURHQKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O6S/c1-21-23(19,20)14(15,16)11(17)22-8-12-3-9-2-10(4-12)6-13(18,5-9)7-12/h9-10,18H,2-8H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate?
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate has a molecular weight of 354.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate is sourced from PubChem (CID 118358659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).