cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

C110H127F6O7S3+3 — CID 157147163

IUPACcyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C21H26F2O2.2C18H15S.C13H16F2O3.C10H16F2O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h10-21H,1-9H3;3-6,15-16H,7-13H2,1-2H3;2*1-15H;7-9H,2-6H2,1H3;8H,2-7H2,1H3/q+1;;2*+1;;
InChIKeyAKVKZTMOIFUGCX-UHFFFAOYSA-N
MW1771.41 g/mol
LogP28.37
Rot. Bonds18

About cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (PubChem CID 157147163) has the molecular formula C110H127F6O7S3+3 and a molecular weight of 1771.41 g/mol. Its IUPAC name is cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Namecyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
PubChem CID157147163
Molecular FormulaC110H127F6O7S3+3
Molecular Weight1771.41 g/mol
Exact Mass1769.86
IUPAC Namecyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C21H26F2O2.2C18H15S.C13H16F2O3.C10H16F2O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h10-21H,1-9H3;3-6,15-16H,7-13H2,1-2H3;2*1-15H;7-9H,2-6H2,1H3;8H,2-7H2,1H3/q+1;;2*+1;;
InChIKeyAKVKZTMOIFUGCX-UHFFFAOYSA-N
XLogP28.37
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001771.41
LogP ≤ 528.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (CID 157147163) is cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The InChIKey is AKVKZTMOIFUGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39S.C21H26F2O2.2C18H15S.C13H16F2O3.C10H16F2O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h10-21H,1-9H3;3-6,15-16H,7-13H2,1-2H3;2*1-15H;7-9H,2-6H2,1H3;8H,2-7H2,1H3/q+1;;2*+1;;.
What are the key properties of cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium has a molecular weight of 1771.41 g/mol, XLogP of 28.37, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 157147163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).