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

C35H39F2O4S+ — CID 159420645

IUPAC[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
SMILESCCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24F2O4/c1-4-10-16(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/h1-15H;10-13H,3-9H2,1-2H3/q+1;
InChIKeyLPSLHHFGCZRVNJ-UHFFFAOYSA-N
MW593.76 g/mol
LogP8.11
Rot. Bonds8

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

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium (PubChem CID 159420645) has the molecular formula C35H39F2O4S+ and a molecular weight of 593.76 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium.

Molecular Properties

Compound Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
PubChem CID159420645
Molecular FormulaC35H39F2O4S+
Molecular Weight593.76 g/mol
Exact Mass593.25
IUPAC Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
SMILESCCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24F2O4/c1-4-10-16(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/h1-15H;10-13H,3-9H2,1-2H3/q+1;
InChIKeyLPSLHHFGCZRVNJ-UHFFFAOYSA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;triphenylsulfanium?
The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium (CID 159420645) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium.
What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium is CCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
The InChIKey is LPSLHHFGCZRVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C17H24F2O4/c1-4-10-16(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/h1-15H;10-13H,3-9H2,1-2H3/q+1;.
What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium has a molecular weight of 593.76 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium is sourced from PubChem (CID 159420645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).