3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium

C39H46F2O4S — CID 158915942

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C22H23S.C17H24F2O4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16/h4-17H,1-3H3;9-13H,3-8H2,1-2H3,(H,20,21)/q+1;/p-1
InChIKeyJHFPFOOIKJUXGZ-UHFFFAOYSA-M
MW648.86 g/mol
LogP8.24
Rot. Bonds8

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium (PubChem CID 158915942) has the molecular formula C39H46F2O4S and a molecular weight of 648.86 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium
PubChem CID158915942
Molecular FormulaC39H46F2O4S
Molecular Weight648.86 g/mol
Exact Mass648.31
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C22H23S.C17H24F2O4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16/h4-17H,1-3H3;9-13H,3-8H2,1-2H3,(H,20,21)/q+1;/p-1
InChIKeyJHFPFOOIKJUXGZ-UHFFFAOYSA-M
XLogP8.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.86
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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
[1-(1-Adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate
CID 68178538
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
Tris(p-t-butylphenyl)sulfonium 4-(cyclohexylcarbonyloxy)-1,1,2-trifluorobutanesulfonate
CID 86673633
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87118508
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 87118509
6-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87119659
[5,5,6,6-Tetrafluoro-6-(triphenyl-lambda4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
CID 87119661

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium (CID 158915942) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium?
The InChIKey is JHFPFOOIKJUXGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C17H24F2O4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16/h4-17H,1-3H3;9-13H,3-8H2,1-2H3,(H,20,21)/q+1;/p-1.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium has a molecular weight of 648.86 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;(4-tert-butylphenyl)-diphenylsulfanium is sourced from PubChem (CID 158915942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).