(2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium

C38H45F2O5S+ — CID 158715368

IUPAC(2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium
SMILESCC(C)C1(OC(=O)C(C)(O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H30F2O5.C18H15S/c1-11(2)20(14-6-12-5-13(8-14)9-15(20)7-12)27-16(23)18(3,25)10-26-17(24)19(4,21)22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h11-15,25H,5-10H2,1-4H3;1-15H/q;+1
InChIKeyIJFXRYJROFSNDX-UHFFFAOYSA-N
MW651.84 g/mol
LogP8.11
Rot. Bonds9

About (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium

(2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium (PubChem CID 158715368) has the molecular formula C38H45F2O5S+ and a molecular weight of 651.84 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium
PubChem CID158715368
Molecular FormulaC38H45F2O5S+
Molecular Weight651.84 g/mol
Exact Mass651.30
IUPAC Name(2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium
SMILESCC(C)C1(OC(=O)C(C)(O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H30F2O5.C18H15S/c1-11(2)20(14-6-12-5-13(8-14)9-15(20)7-12)27-16(23)18(3,25)10-26-17(24)19(4,21)22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h11-15,25H,5-10H2,1-4H3;1-15H/q;+1
InChIKeyIJFXRYJROFSNDX-UHFFFAOYSA-N
XLogP8.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.84
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium (CID 158715368) is (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium is CC(C)C1(OC(=O)C(C)(O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium?
The InChIKey is IJFXRYJROFSNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O5.C18H15S/c1-11(2)20(14-6-12-5-13(8-14)9-15(20)7-12)27-16(23)18(3,25)10-26-17(24)19(4,21)22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h11-15,25H,5-10H2,1-4H3;1-15H/q;+1.
What are the key properties of (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium?
(2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium has a molecular weight of 651.84 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium is sourced from PubChem (CID 158715368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).