2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium

C33H37F2O2S+ — CID 158365389

IUPAC2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C14H20F2O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h2-15H,1H3;9-11H,2-8H2,1H3/q+1;
InChIKeyGTYUWQCLESMOPH-UHFFFAOYSA-N
MW535.72 g/mol
LogP8.49
Rot. Bonds6

About 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium

2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium (PubChem CID 158365389) has the molecular formula C33H37F2O2S+ and a molecular weight of 535.72 g/mol. Its IUPAC name is 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium
PubChem CID158365389
Molecular FormulaC33H37F2O2S+
Molecular Weight535.72 g/mol
Exact Mass535.25
IUPAC Name2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C14H20F2O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h2-15H,1H3;9-11H,2-8H2,1H3/q+1;
InChIKeyGTYUWQCLESMOPH-UHFFFAOYSA-N
XLogP8.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.72
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one
CID 139041866
5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate
CID 22287567
(4-Methylphenyl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 22345000
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium
CID 22345043
Diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 23018915
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
1-Adamantylmethyl 2,2-difluoro-3-(triphenyl-lambda4-sulfanyl)propanoate
CID 66899081
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
(Triphenyl-lambda4-sulfanyl) 3,3,3-trifluoro-2,2-diphenylpropanoate
CID 69259562
Ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate
CID 70935122
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium (CID 158365389) is 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium is CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is GTYUWQCLESMOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C14H20F2O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h2-15H,1H3;9-11H,2-8H2,1H3/q+1;.
What are the key properties of 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium?
2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 535.72 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl adamantane-1-carboxylate;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 158365389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).