[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)

C117H135F4O12S3+3 — CID 157054171

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/2C27H36F2O6.3C21H21S/c1-24(19-5-15-3-16(7-19)8-20(24)6-15)34-21(30)13-33-23(32)26-9-17-4-18(10-26)12-27(11-17,14-26)35-22(31)25(2,28)29;1-25(19-6-14-3-15(8-19)9-20(25)7-14)35-21(30)13-33-24(32)27-10-16-4-17(11-27)22(18(5-16)12-27)34-23(31)26(2,28)29;3*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h15-20H,3-14H2,1-2H3;14-20,22H,3-13H2,1-2H3;3*4-15H,1-3H3/q;;3*+1
InChIKeyAAOAXWHOYPRQGZ-UHFFFAOYSA-N
MW1905.55 g/mol
LogP26.63
Rot. Bonds21

About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium) (PubChem CID 157054171) has the molecular formula C117H135F4O12S3+3 and a molecular weight of 1905.55 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium).

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)
PubChem CID157054171
Molecular FormulaC117H135F4O12S3+3
Molecular Weight1905.55 g/mol
Exact Mass1903.90
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/2C27H36F2O6.3C21H21S/c1-24(19-5-15-3-16(7-19)8-20(24)6-15)34-21(30)13-33-23(32)26-9-17-4-18(10-26)12-27(11-17,14-26)35-22(31)25(2,28)29;1-25(19-6-14-3-15(8-19)9-20(25)7-14)35-21(30)13-33-24(32)27-10-16-4-17(11-27)22(18(5-16)12-27)34-23(31)26(2,28)29;3*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h15-20H,3-14H2,1-2H3;14-20,22H,3-13H2,1-2H3;3*4-15H,1-3H3/q;;3*+1
InChIKeyAAOAXWHOYPRQGZ-UHFFFAOYSA-N
XLogP26.63
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001905.55
LogP ≤ 526.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium) (CID 157054171) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium).
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium) is CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)?
The InChIKey is AAOAXWHOYPRQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H36F2O6.3C21H21S/c1-24(19-5-15-3-16(7-19)8-20(24)6-15)34-21(30)13-33-23(32)26-9-17-4-18(10-26)12-27(11-17,14-26)35-22(31)25(2,28)29;1-25(19-6-14-3-15(8-19)9-20(25)7-14)35-21(30)13-33-24(32)27-10-16-4-17(11-27)22(18(5-16)12-27)34-23(31)26(2,28)29;3*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h15-20H,3-14H2,1-2H3;14-20,22H,3-13H2,1-2H3;3*4-15H,1-3H3/q;;3*+1.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium)?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium) has a molecular weight of 1905.55 g/mol, XLogP of 26.63, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 157054171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).