sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate

C15H19F2NaO7S — CID 164579752

IUPACsodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C15H20F2O7S.Na/c16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;/h9-11H,1-8H2,(H,20,21,22);/q;+1/p-1
InChIKeyHCJXAKBTGOAFBJ-UHFFFAOYSA-M
MW404.36 g/mol
LogP-1.57
Rot. Bonds6

About sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate

sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 164579752) has the molecular formula C15H19F2NaO7S and a molecular weight of 404.36 g/mol. Its IUPAC name is sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Namesodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID164579752
Molecular FormulaC15H19F2NaO7S
Molecular Weight404.36 g/mol
Exact Mass404.07
IUPAC Namesodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C15H20F2O7S.Na/c16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;/h9-11H,1-8H2,(H,20,21,22);/q;+1/p-1
InChIKeyHCJXAKBTGOAFBJ-UHFFFAOYSA-M
XLogP-1.57
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58581901
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161186188
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 164579752) is sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate is O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is HCJXAKBTGOAFBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20F2O7S.Na/c16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;/h9-11H,1-8H2,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate?
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 404.36 g/mol, XLogP of -1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 164579752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).