6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium

C38H41F5O7S2 — CID 161020215

IUPAC6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
SMILESO=C(CC(F)(F)F)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H16F3O2S.C17H26F2O5S/c22-21(23,24)15-20(25)26-16-11-13-19(14-12-16)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h1-14H,15H2;12-14H,1-11H2,(H,21,22,23)/q+1;/p-1
InChIKeyTYGNRAUFNZUCNW-UHFFFAOYSA-M
MW768.86 g/mol
LogP8.74
Rot. Bonds13

About 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium

6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium (PubChem CID 161020215) has the molecular formula C38H41F5O7S2 and a molecular weight of 768.86 g/mol. Its IUPAC name is 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium.

Molecular Properties

Compound Name6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
PubChem CID161020215
Molecular FormulaC38H41F5O7S2
Molecular Weight768.86 g/mol
Exact Mass768.22
IUPAC Name6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
SMILESO=C(CC(F)(F)F)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H16F3O2S.C17H26F2O5S/c22-21(23,24)15-20(25)26-16-11-13-19(14-12-16)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h1-14H,15H2;12-14H,1-11H2,(H,21,22,23)/q+1;/p-1
InChIKeyTYGNRAUFNZUCNW-UHFFFAOYSA-M
XLogP8.74
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
CID 159550523
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-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 159049689
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
CID 157244751
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
CID 161293370
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
2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium
CID 87180992
2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium
CID 162195895
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251

Frequently Asked Questions

What is the IUPAC name of 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium?
The IUPAC name of 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium (CID 161020215) is 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium.
What is the SMILES notation for 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium?
The canonical SMILES for 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium is O=C(CC(F)(F)F)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium?
The InChIKey is TYGNRAUFNZUCNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16F3O2S.C17H26F2O5S/c22-21(23,24)15-20(25)26-16-11-13-19(14-12-16)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h1-14H,15H2;12-14H,1-11H2,(H,21,22,23)/q+1;/p-1.
What are the key properties of 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium?
6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium has a molecular weight of 768.86 g/mol, XLogP of 8.74, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium is sourced from PubChem (CID 161020215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).