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

C34H37F2O4S+ — CID 158681370

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H22F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h1-15H;9-12H,3-8H2,1-2H3/q+1;
InChIKeyIFEBFAGPEKKGJQ-UHFFFAOYSA-N
MW579.73 g/mol
LogP7.72
Rot. Bonds7

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

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium (PubChem CID 158681370) has the molecular formula C34H37F2O4S+ and a molecular weight of 579.73 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
PubChem CID158681370
Molecular FormulaC34H37F2O4S+
Molecular Weight579.73 g/mol
Exact Mass579.24
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H22F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h1-15H;9-12H,3-8H2,1-2H3/q+1;
InChIKeyIFEBFAGPEKKGJQ-UHFFFAOYSA-N
XLogP7.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 57.72
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-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium (CID 158681370) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium is CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
The InChIKey is IFEBFAGPEKKGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C16H22F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h1-15H;9-12H,3-8H2,1-2H3/q+1;.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium has a molecular weight of 579.73 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium is sourced from PubChem (CID 158681370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).