3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium

C33H37F2O2S+ — CID 159715631

IUPAC3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H22F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;9-12H,3-8H2,1-2H3/q+1;
InChIKeyMZJTZBDXXGRQGU-UHFFFAOYSA-N
MW535.72 g/mol
LogP8.57
Rot. Bonds6

About 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium

3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 159715631) has the molecular formula C33H37F2O2S+ and a molecular weight of 535.72 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
PubChem CID159715631
Molecular FormulaC33H37F2O2S+
Molecular Weight535.72 g/mol
Exact Mass535.25
IUPAC Name3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H22F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;9-12H,3-8H2,1-2H3/q+1;
InChIKeyMZJTZBDXXGRQGU-UHFFFAOYSA-N
XLogP8.57
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 ≤ 58.57
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
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
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
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(3-methacryloyloxy-adamantane-1-carbonyloxy)-propane-1-sulfonate
CID 86639512
Triphenylsulfonium 1,1-difluoro-2-(3-methacryloyloxy-adamantane-1-carbonyloxy)-ethane-1-sulfonate
CID 86640941

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium (CID 159715631) is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is MZJTZBDXXGRQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C15H22F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;9-12H,3-8H2,1-2H3/q+1;.
What are the key properties of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 535.72 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 159715631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).