bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate

C142H122F22O14S6+6 — CID 165068001

IUPACbis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2C(=O)OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1cc(F)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C29H32F3O2S.C25H24F3O2S.C23H17F6O3S.C23H20F3O2S.C21H15F4O2S.C21H14F3O3S/c1-27(2,3)20-11-15-22(16-12-20)35(23-17-13-21(14-18-23)28(4,5)6)25-10-8-7-9-24(25)26(33)34-19-29(30,31)32;1-24(2,3)18-13-15-20(16-14-18)31(19-9-5-4-6-10-19)22-12-8-7-11-21(22)23(29)30-17-25(26,27)28;24-22(25,26)14-31-16-10-12-18(13-11-16)33(17-6-2-1-3-7-17)20-9-5-4-8-19(20)21(30)32-15-23(27,28)29;1-16-8-11-19(12-9-16)29(18-6-4-3-5-7-18)21-13-10-17(2)14-20(21)22(27)28-15-23(24,25)26;22-15-11-12-19(18(13-15)20(26)27-14-21(23,24)25)28(16-7-3-1-4-8-16)17-9-5-2-6-10-17;22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28/h7-18H,19H2,1-6H3;4-16H,17H2,1-3H3;1-13H,14-15H2;3-14H,15H2,1-2H3;1-13H,14H2;1-12H,13H2/q6*+1
InChIKeySHAMYOALMQGSSL-UHFFFAOYSA-N
MW2662.88 g/mol
LogP38.70
Rot. Bonds30

About bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate

bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate (PubChem CID 165068001) has the molecular formula C142H122F22O14S6+6 and a molecular weight of 2662.88 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
PubChem CID165068001
Molecular FormulaC142H122F22O14S6+6
Molecular Weight2662.88 g/mol
Exact Mass2660.68
IUPAC Namebis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2C(=O)OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1cc(F)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C29H32F3O2S.C25H24F3O2S.C23H17F6O3S.C23H20F3O2S.C21H15F4O2S.C21H14F3O3S/c1-27(2,3)20-11-15-22(16-12-20)35(23-17-13-21(14-18-23)28(4,5)6)25-10-8-7-9-24(25)26(33)34-19-29(30,31)32;1-24(2,3)18-13-15-20(16-14-18)31(19-9-5-4-6-10-19)22-12-8-7-11-21(22)23(29)30-17-25(26,27)28;24-22(25,26)14-31-16-10-12-18(13-11-16)33(17-6-2-1-3-7-17)20-9-5-4-8-19(20)21(30)32-15-23(27,28)29;1-16-8-11-19(12-9-16)29(18-6-4-3-5-7-18)21-13-10-17(2)14-20(21)22(27)28-15-23(24,25)26;22-15-11-12-19(18(13-15)20(26)27-14-21(23,24)25)28(16-7-3-1-4-8-16)17-9-5-2-6-10-17;22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28/h7-18H,19H2,1-6H3;4-16H,17H2,1-3H3;1-13H,14-15H2;3-14H,15H2,1-2H3;1-13H,14H2;1-12H,13H2/q6*+1
InChIKeySHAMYOALMQGSSL-UHFFFAOYSA-N
XLogP38.70
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms184
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002662.88
LogP ≤ 538.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate?
The IUPAC name of bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate (CID 165068001) is bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate.
What is the SMILES notation for bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate?
The canonical SMILES for bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2C(=O)OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1cc(F)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate?
The InChIKey is SHAMYOALMQGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3O2S.C25H24F3O2S.C23H17F6O3S.C23H20F3O2S.C21H15F4O2S.C21H14F3O3S/c1-27(2,3)20-11-15-22(16-12-20)35(23-17-13-21(14-18-23)28(4,5)6)25-10-8-7-9-24(25)26(33)34-19-29(30,31)32;1-24(2,3)18-13-15-20(16-14-18)31(19-9-5-4-6-10-19)22-12-8-7-11-21(22)23(29)30-17-25(26,27)28;24-22(25,26)14-31-16-10-12-18(13-11-16)33(17-6-2-1-3-7-17)20-9-5-4-8-19(20)21(30)32-15-23(27,28)29;1-16-8-11-19(12-9-16)29(18-6-4-3-5-7-18)21-13-10-17(2)14-20(21)22(27)28-15-23(24,25)26;22-15-11-12-19(18(13-15)20(26)27-14-21(23,24)25)28(16-7-3-1-4-8-16)17-9-5-2-6-10-17;22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28/h7-18H,19H2,1-6H3;4-16H,17H2,1-3H3;1-13H,14-15H2;3-14H,15H2,1-2H3;1-13H,14H2;1-12H,13H2/q6*+1.
What are the key properties of bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate?
bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate has a molecular weight of 2662.88 g/mol, XLogP of 38.70, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate is sourced from PubChem (CID 165068001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).