[2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium

C34H35F2O4S+ — CID 162009345

IUPAC[2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
SMILESC=C1C2CC3CC1CC(OC(=O)COC(=O)C(C)(F)F)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H20F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-11-3-10-4-12(9)7-16(5-10,6-11)22-13(19)8-21-14(20)15(2,17)18/h1-15H;10-12H,1,3-8H2,2H3/q+1;
InChIKeyYTGMHRRAFWRMHM-UHFFFAOYSA-N
MW577.71 g/mol
LogP7.64
Rot. Bonds7

About [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium

[2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium (PubChem CID 162009345) has the molecular formula C34H35F2O4S+ and a molecular weight of 577.71 g/mol. Its IUPAC name is [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium.

Molecular Properties

Compound Name[2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
PubChem CID162009345
Molecular FormulaC34H35F2O4S+
Molecular Weight577.71 g/mol
Exact Mass577.22
IUPAC Name[2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
SMILESC=C1C2CC3CC1CC(OC(=O)COC(=O)C(C)(F)F)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H20F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-11-3-10-4-12(9)7-16(5-10,6-11)22-13(19)8-21-14(20)15(2,17)18/h1-15H;10-12H,1,3-8H2,2H3/q+1;
InChIKeyYTGMHRRAFWRMHM-UHFFFAOYSA-N
XLogP7.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
The IUPAC name of [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium (CID 162009345) is [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium.
What is the SMILES notation for [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
The canonical SMILES for [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium is C=C1C2CC3CC1CC(OC(=O)COC(=O)C(C)(F)F)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
The InChIKey is YTGMHRRAFWRMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C16H20F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-11-3-10-4-12(9)7-16(5-10,6-11)22-13(19)8-21-14(20)15(2,17)18/h1-15H;10-12H,1,3-8H2,2H3/q+1;.
What are the key properties of [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium?
[2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium has a molecular weight of 577.71 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium is sourced from PubChem (CID 162009345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).