2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium

C33H32F6O5S2 — CID 86644255

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H18F6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10H,1-7H2,(H,23,24,25)/q+1;/p-1
InChIKeyPSBGRAQOTNFWAQ-UHFFFAOYSA-M
MW686.74 g/mol
LogP7.94
Rot. Bonds7

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium (PubChem CID 86644255) has the molecular formula C33H32F6O5S2 and a molecular weight of 686.74 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
PubChem CID86644255
Molecular FormulaC33H32F6O5S2
Molecular Weight686.74 g/mol
Exact Mass686.16
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H18F6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10H,1-7H2,(H,23,24,25)/q+1;/p-1
InChIKeyPSBGRAQOTNFWAQ-UHFFFAOYSA-M
XLogP7.94
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 57.94
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-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium (CID 86644255) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium is O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The InChIKey is PSBGRAQOTNFWAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H18F6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10H,1-7H2,(H,23,24,25)/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium has a molecular weight of 686.74 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86644255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).