3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium

C41H52F4O7S2 — CID 157247560

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium
SMILESCC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C17H24F2O4.C12H16F2O3.2C6H6S/c1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;2*7-6-4-2-1-3-5-6/h9-13H,3-8H2,1-2H3,(H,20,21);6-9,17H,1-5H2,(H,15,16);2*1-5,7H
InChIKeyAVYPKCGFJCBRON-UHFFFAOYSA-N
MW796.99 g/mol
LogP4.83
Rot. Bonds7

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium (PubChem CID 157247560) has the molecular formula C41H52F4O7S2 and a molecular weight of 796.99 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium
PubChem CID157247560
Molecular FormulaC41H52F4O7S2
Molecular Weight796.99 g/mol
Exact Mass796.31
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium
SMILESCC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C17H24F2O4.C12H16F2O3.2C6H6S/c1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;2*7-6-4-2-1-3-5-6/h9-13H,3-8H2,1-2H3,(H,20,21);6-9,17H,1-5H2,(H,15,16);2*1-5,7H
InChIKeyAVYPKCGFJCBRON-UHFFFAOYSA-N
XLogP4.83
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.99
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium (CID 157247560) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium is CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium?
The InChIKey is AVYPKCGFJCBRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O4.C12H16F2O3.2C6H6S/c1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;2*7-6-4-2-1-3-5-6/h9-13H,3-8H2,1-2H3,(H,20,21);6-9,17H,1-5H2,(H,15,16);2*1-5,7H.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium has a molecular weight of 796.99 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium is sourced from PubChem (CID 157247560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).