methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate

C13H18F2O5S — CID 175071168

IUPACmethyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)S(=O)(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18F2O5S/c1-19-12(16)13(14,15)21(17,18)20-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3
InChIKeyORWOHUONRNHQMK-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate

methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate (PubChem CID 175071168) has the molecular formula C13H18F2O5S and a molecular weight of 324.35 g/mol. Its IUPAC name is methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate
PubChem CID175071168
Molecular FormulaC13H18F2O5S
Molecular Weight324.35 g/mol
Exact Mass324.08
IUPAC Namemethyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)S(=O)(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18F2O5S/c1-19-12(16)13(14,15)21(17,18)20-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3
InChIKeyORWOHUONRNHQMK-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
CID 123331204
2-adamantyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661154
5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
CID 164747747
methyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
CID 91076463
2-(2-adamantyloxy)-2,2-difluoroacetate
CID 164747622
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
2-adamantyloxysulfonyl-[cyclopentyloxysulfonyl(difluoro)methyl]sulfonylazanide
CID 140750687
2-adamantyloxysulfonyl-(1,1,2,2-tetrafluoro-4-hydroxybutyl)sulfonylazanide
CID 140750763
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
2-(2-adamantyloxysulfonyl)benzoic acid
CID 87751420
methyl 2-azidosulfonyl-2,2-difluoroacetate
CID 12916791
methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate
CID 126611132

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate?
The IUPAC name of methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate (CID 175071168) is methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate?
The canonical SMILES for methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate is COC(=O)C(F)(F)S(=O)(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate?
The InChIKey is ORWOHUONRNHQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O5S/c1-19-12(16)13(14,15)21(17,18)20-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3.
What are the key properties of methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate?
methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate has a molecular weight of 324.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-adamantyloxysulfonyl)-2,2-difluoroacetate is sourced from PubChem (CID 175071168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).