2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate

C24H31F2O7S- — CID 156681635

IUPAC2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(OC(=O)C45CC6CC(CC(C6)C4)C5)(C3)C1)C2
InChIInChI=1S/C24H32F2O7S/c25-24(26,34(29,30)31)13-32-19(27)22-8-17-4-18(9-22)11-23(10-17,12-22)33-20(28)21-5-14-1-15(6-21)3-16(2-14)7-21/h14-18H,1-13H2,(H,29,30,31)/p-1
InChIKeyBXDNVGZDCHAOGK-UHFFFAOYSA-M
MW501.57 g/mol
LogP3.77
Rot. Bonds6

About 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate

2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 156681635) has the molecular formula C24H31F2O7S- and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
PubChem CID156681635
Molecular FormulaC24H31F2O7S-
Molecular Weight501.57 g/mol
Exact Mass501.18
IUPAC Name2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(OC(=O)C45CC6CC(CC(C6)C4)C5)(C3)C1)C2
InChIInChI=1S/C24H32F2O7S/c25-24(26,34(29,30)31)13-32-19(27)22-8-17-4-18(9-22)11-23(10-17,12-22)33-20(28)21-5-14-1-15(6-21)3-16(2-14)7-21/h14-18H,1-13H2,(H,29,30,31)/p-1
InChIKeyBXDNVGZDCHAOGK-UHFFFAOYSA-M
XLogP3.77
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 162613709
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)
CID 158292451
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid
CID 164747449
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723

Frequently Asked Questions

What is the IUPAC name of 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (CID 156681635) is 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(OC(=O)C45CC6CC(CC(C6)C4)C5)(C3)C1)C2.
What is the InChIKey of 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is BXDNVGZDCHAOGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32F2O7S/c25-24(26,34(29,30)31)13-32-19(27)22-8-17-4-18(9-22)11-23(10-17,12-22)33-20(28)21-5-14-1-15(6-21)3-16(2-14)7-21/h14-18H,1-13H2,(H,29,30,31)/p-1.
What are the key properties of 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 501.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 156681635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).