[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)

C69H76F4O8S2+2 — CID 160828727

IUPAC[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C17H24F2O4.C16H22F2O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17(23-14(20)9-22-15(21)16(2,18)19)12-5-10-4-11(7-12)8-13(17)6-10;1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9/h2*1-15H;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3/q2*+1;;
InChIKeySGNCNDTVQPDXII-UHFFFAOYSA-N
MW1173.48 g/mol
LogP15.84
Rot. Bonds15

About [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) (PubChem CID 160828727) has the molecular formula C69H76F4O8S2+2 and a molecular weight of 1173.48 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)
PubChem CID160828727
Molecular FormulaC69H76F4O8S2+2
Molecular Weight1173.48 g/mol
Exact Mass1172.49
IUPAC Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C17H24F2O4.C16H22F2O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17(23-14(20)9-22-15(21)16(2,18)19)12-5-10-4-11(7-12)8-13(17)6-10;1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9/h2*1-15H;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3/q2*+1;;
InChIKeySGNCNDTVQPDXII-UHFFFAOYSA-N
XLogP15.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.48
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) (CID 160828727) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium).
What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) is CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)?
The InChIKey is SGNCNDTVQPDXII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C17H24F2O4.C16H22F2O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-17(23-14(20)9-22-15(21)16(2,18)19)12-5-10-4-11(7-12)8-13(17)6-10;1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9/h2*1-15H;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3/q2*+1;;.
What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)?
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) has a molecular weight of 1173.48 g/mol, XLogP of 15.84, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 160828727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).