3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium

C38H36F2O4S — CID 131737015

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium
SMILESO=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H22F2O4.C18H15S/c21-20(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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-5,12-14,16H,6-11H2,(H,23,24);1-15H/q;+1/p-1
InChIKeyKCHBMEXHNBKHGO-UHFFFAOYSA-M
MW626.77 g/mol
LogP7.65
Rot. Bonds8

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium

3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium (PubChem CID 131737015) has the molecular formula C38H36F2O4S and a molecular weight of 626.77 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium
PubChem CID131737015
Molecular FormulaC38H36F2O4S
Molecular Weight626.77 g/mol
Exact Mass626.23
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium
SMILESO=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H22F2O4.C18H15S/c21-20(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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-5,12-14,16H,6-11H2,(H,23,24);1-15H/q;+1/p-1
InChIKeyKCHBMEXHNBKHGO-UHFFFAOYSA-M
XLogP7.65
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 57.65
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
[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
Sodium 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropionate
CID 117966807
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoic acid
CID 117966808
[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
4-Tert-butylphenyldiphenyl sulfonium 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenyl propionate
CID 131737016

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium (CID 131737015) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium is O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium?
The InChIKey is KCHBMEXHNBKHGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F2O4.C18H15S/c21-20(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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-5,12-14,16H,6-11H2,(H,23,24);1-15H/q;+1/p-1.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate;triphenylsulfanium has a molecular weight of 626.77 g/mol, XLogP of 7.65, 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;triphenylsulfanium is sourced from PubChem (CID 131737015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).