2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium

C34H34F6O5S2 — CID 86644257

IUPAC2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H20F6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)22,8-28(24,25)26)27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13/h1-15H;9-11H,1-8H2,(H,24,25,26)/q+1;/p-1
InChIKeyZBLQGYXPYPHYGM-UHFFFAOYSA-M
MW700.76 g/mol
LogP8.33
Rot. Bonds8

About 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium

2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium (PubChem CID 86644257) has the molecular formula C34H34F6O5S2 and a molecular weight of 700.76 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
PubChem CID86644257
Molecular FormulaC34H34F6O5S2
Molecular Weight700.76 g/mol
Exact Mass700.18
IUPAC Name2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H20F6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)22,8-28(24,25)26)27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13/h1-15H;9-11H,1-8H2,(H,24,25,26)/q+1;/p-1
InChIKeyZBLQGYXPYPHYGM-UHFFFAOYSA-M
XLogP8.33
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.76
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium (CID 86644257) is 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium is O=C(CC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The InChIKey is ZBLQGYXPYPHYGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H20F6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)22,8-28(24,25)26)27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13/h1-15H;9-11H,1-8H2,(H,24,25,26)/q+1;/p-1.
What are the key properties of 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium has a molecular weight of 700.76 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86644257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).