1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium

C135H154F8O11S4+4 — CID 157198823

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C21H21S.2C18H15S.3C14H20F2O3.C14H20F2O2/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;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h4-17H,1-3H3;4-15H,1-3H3;2*1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3/q4*+1;;;;
InChIKeyAQOFSVYBJBVQPP-UHFFFAOYSA-N
MW2232.96 g/mol
LogP32.30
Rot. Bonds24

About 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium

1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium (PubChem CID 157198823) has the molecular formula C135H154F8O11S4+4 and a molecular weight of 2232.96 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
PubChem CID157198823
Molecular FormulaC135H154F8O11S4+4
Molecular Weight2232.96 g/mol
Exact Mass2231.02
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C21H21S.2C18H15S.3C14H20F2O3.C14H20F2O2/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;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h4-17H,1-3H3;4-15H,1-3H3;2*1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3/q4*+1;;;;
InChIKeyAQOFSVYBJBVQPP-UHFFFAOYSA-N
XLogP32.30
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002232.96
LogP ≤ 532.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium (CID 157198823) is 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The InChIKey is AQOFSVYBJBVQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23S.C21H21S.2C18H15S.3C14H20F2O3.C14H20F2O2/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;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h4-17H,1-3H3;4-15H,1-3H3;2*1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3/q4*+1;;;;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium has a molecular weight of 2232.96 g/mol, XLogP of 32.30, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 157198823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).