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

C42H44F2O4S — CID 131737016

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23S.C20H22F2O4/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;21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19/h4-17H,1-3H3;1-5,12-14,16H,6-11H2,(H,23,24)/q+1;/p-1
InChIKeyDVMKVYLEEAXXQS-UHFFFAOYSA-M
MW682.87 g/mol
LogP8.95
Rot. Bonds8

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

3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium (PubChem CID 131737016) has the molecular formula C42H44F2O4S and a molecular weight of 682.87 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium
PubChem CID131737016
Molecular FormulaC42H44F2O4S
Molecular Weight682.87 g/mol
Exact Mass682.29
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23S.C20H22F2O4/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;21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19/h4-17H,1-3H3;1-5,12-14,16H,6-11H2,(H,23,24)/q+1;/p-1
InChIKeyDVMKVYLEEAXXQS-UHFFFAOYSA-M
XLogP8.95
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 58.95
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

methyl (2S,3R)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11155506
methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11374694
Ethyl 3-{2-[(benzyloxy)methyl]-4,4-difluorocyclohexyl}-3-hydroxy-2-[4-(methylthio)phenyl]propanoate
CID 67099268
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoro-propane-1-sulfonate;(4-tert-butylphenyl)-diphenyl-sulfonium
CID 87123884
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxy-2,2-difluoro-4-methyl-1-oxopentan-3-yl] adamantane-1-carboxylate
CID 117966604
2-Ethoxycarbonyl-2,2-difluoro-1-phenylethyl 1-adamantanecarboxylate
CID 117966692
[2,2-Difluoro-4-methyl-1-oxo-1-(triphenyl-lambda4-sulfanyl)oxypentan-3-yl] adamantane-1-carboxylate
CID 117966717
[3-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxy-2,2-difluoro-3-oxo-1-phenylpropyl] adamantane-1-carboxylate
CID 117966740
[2,2-Difluoro-3-oxo-1-phenyl-3-(triphenyl-lambda4-sulfanyl)oxypropyl] adamantane-1-carboxylate
CID 117968457
(2,2-Difluoro-3-methoxy-3-oxo-1-phenylpropyl) adamantane-1-carboxylate
CID 117970317
[1,1,1,3,3-Pentafluoro-4-[[3-[methyl(diphenyl)-lambda4-sulfanyl]phenyl]methoxy]pentan-2-yl] adamantane-1-carboxylate
CID 123307981

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium (CID 131737016) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium?
The InChIKey is DVMKVYLEEAXXQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C20H22F2O4/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;21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19/h4-17H,1-3H3;1-5,12-14,16H,6-11H2,(H,23,24)/q+1;/p-1.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium has a molecular weight of 682.87 g/mol, XLogP of 8.95, 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-3-phenylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium is sourced from PubChem (CID 131737016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).