3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium

C42H47F4O5S2+ — CID 159858268

IUPAC3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium
SMILESCCC(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H25FO2.C8H7F3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-14(17)3-4-19-15(18)16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h1-15H;11-14H,2-10H2,1H3;2-5H,1H3/q+1;;
InChIKeyNQUROUASTFFMQW-UHFFFAOYSA-N
MW771.96 g/mol
LogP10.89
Rot. Bonds10

About 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium

3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium (PubChem CID 159858268) has the molecular formula C42H47F4O5S2+ and a molecular weight of 771.96 g/mol. Its IUPAC name is 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium
PubChem CID159858268
Molecular FormulaC42H47F4O5S2+
Molecular Weight771.96 g/mol
Exact Mass771.28
IUPAC Name3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium
SMILESCCC(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H25FO2.C8H7F3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-14(17)3-4-19-15(18)16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h1-15H;11-14H,2-10H2,1H3;2-5H,1H3/q+1;;
InChIKeyNQUROUASTFFMQW-UHFFFAOYSA-N
XLogP10.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 510.89
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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium?
The IUPAC name of 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium (CID 159858268) is 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium?
The canonical SMILES for 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium is CCC(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium?
The InChIKey is NQUROUASTFFMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C16H25FO2.C8H7F3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-14(17)3-4-19-15(18)16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h1-15H;11-14H,2-10H2,1H3;2-5H,1H3/q+1;;.
What are the key properties of 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium?
3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium has a molecular weight of 771.96 g/mol, XLogP of 10.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropentyl adamantane-1-carboxylate;(4-methylphenyl) trifluoromethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 159858268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).