(3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium

C31H33F2O3S+ — CID 87193953

IUPAC(3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-10(15)11(16)18-7-12-2-8-1-9(3-12)5-13(17,4-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;
InChIKeyZFBAZIXEQFTIIV-UHFFFAOYSA-N
MW523.67 g/mol
LogP6.91
Rot. Bonds6

About (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium

(3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium (PubChem CID 87193953) has the molecular formula C31H33F2O3S+ and a molecular weight of 523.67 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium
PubChem CID87193953
Molecular FormulaC31H33F2O3S+
Molecular Weight523.67 g/mol
Exact Mass523.21
IUPAC Name(3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-10(15)11(16)18-7-12-2-8-1-9(3-12)5-13(17,4-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;
InChIKeyZFBAZIXEQFTIIV-UHFFFAOYSA-N
XLogP6.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium (CID 87193953) is (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium is O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium?
The InChIKey is ZFBAZIXEQFTIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C13H18F2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-10(15)11(16)18-7-12-2-8-1-9(3-12)5-13(17,4-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium?
(3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium has a molecular weight of 523.67 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium is sourced from PubChem (CID 87193953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).