2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium

C33H33F2O8S2+ — CID 87180992

IUPAC2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium
SMILESO=C(COC(=O)C12CC3CC(C1)C(=O)C(C3)C2)OC(F)(F)CS(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H18F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,7-26(21,22)23)25-11(18)6-24-13(20)14-3-8-1-9(4-14)12(19)10(2-8)5-14/h1-15H;8-10H,1-7H2,(H,21,22,23)/q+1;
InChIKeyARVBRBGUDUPDHV-UHFFFAOYSA-N
MW659.75 g/mol
LogP5.73
Rot. Bonds9

About 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium

2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium (PubChem CID 87180992) has the molecular formula C33H33F2O8S2+ and a molecular weight of 659.75 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium
PubChem CID87180992
Molecular FormulaC33H33F2O8S2+
Molecular Weight659.75 g/mol
Exact Mass659.16
IUPAC Name2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium
SMILESO=C(COC(=O)C12CC3CC(C1)C(=O)C(C3)C2)OC(F)(F)CS(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H18F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,7-26(21,22)23)25-11(18)6-24-13(20)14-3-8-1-9(4-14)12(19)10(2-8)5-14/h1-15H;8-10H,1-7H2,(H,21,22,23)/q+1;
InChIKeyARVBRBGUDUPDHV-UHFFFAOYSA-N
XLogP5.73
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
CID 118861919
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
CID 161020215
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
CID 88942468
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
CID 159550523
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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium?
The IUPAC name of 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium (CID 87180992) is 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium.
What is the SMILES notation for 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium?
The canonical SMILES for 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium is O=C(COC(=O)C12CC3CC(C1)C(=O)C(C3)C2)OC(F)(F)CS(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium?
The InChIKey is ARVBRBGUDUPDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C15H18F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,7-26(21,22)23)25-11(18)6-24-13(20)14-3-8-1-9(4-14)12(19)10(2-8)5-14/h1-15H;8-10H,1-7H2,(H,21,22,23)/q+1;.
What are the key properties of 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium?
2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium has a molecular weight of 659.75 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium is sourced from PubChem (CID 87180992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).