2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate

C13H15F2O6S- — CID 58581901

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H16F2O6S/c14-13(15,22(18,19)20)11(17)21-10(16)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H,18,19,20)/p-1
InChIKeyYPRTYRCYVDBWGZ-UHFFFAOYSA-M
MW337.32 g/mol
LogP1.41
Rot. Bonds3

About 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58581901) has the molecular formula C13H15F2O6S- and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58581901
Molecular FormulaC13H15F2O6S-
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H16F2O6S/c14-13(15,22(18,19)20)11(17)21-10(16)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H,18,19,20)/p-1
InChIKeyYPRTYRCYVDBWGZ-UHFFFAOYSA-M
XLogP1.41
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
CID 118546566
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
CID 164746524

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate (CID 58581901) is 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate is O=C(OC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is YPRTYRCYVDBWGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16F2O6S/c14-13(15,22(18,19)20)11(17)21-10(16)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H,18,19,20)/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate?
2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 337.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58581901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).