1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium

C114H146F8N2O18S7 — CID 172973445

IUPAC1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCC)cc2)cc1)C(F)(F)F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H31F3N2O8S2.C25H36F2O6S2.C24H36O3S.C22H33OS.C18H12F3S/c1-4-17-39(31,32)37-29-19(3)20-7-11-22(12-8-20)35-15-6-16-36-23-13-9-21(10-14-23)24(25(26,27)28)30-38-40(33,34)18-5-2;26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22(2,3)21(24-15-7-8-16-24)20(23)19-13-11-18(12-14-19)17-9-5-4-6-10-17;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h7-14H,4-6,15-18H2,1-3H3;16-20H,1-15H2,(H,28,29,30);16-20H,1-15H2,(H,25,26,27);11-14,17,21H,4-10,15-16H2,1-3H3;1-12H/q;;;2*+1/p-2/b29-19+,30-24-;;;;
InChIKeyBVIIIEGSGWKWDT-IVOAREIFSA-L
MW2208.87 g/mol
LogP29.35
Rot. Bonds34

About 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium (PubChem CID 172973445) has the molecular formula C114H146F8N2O18S7 and a molecular weight of 2208.87 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium
PubChem CID172973445
Molecular FormulaC114H146F8N2O18S7
Molecular Weight2208.87 g/mol
Exact Mass2206.85
IUPAC Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCC)cc2)cc1)C(F)(F)F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H31F3N2O8S2.C25H36F2O6S2.C24H36O3S.C22H33OS.C18H12F3S/c1-4-17-39(31,32)37-29-19(3)20-7-11-22(12-8-20)35-15-6-16-36-23-13-9-21(10-14-23)24(25(26,27)28)30-38-40(33,34)18-5-2;26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22(2,3)21(24-15-7-8-16-24)20(23)19-13-11-18(12-14-19)17-9-5-4-6-10-17;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h7-14H,4-6,15-18H2,1-3H3;16-20H,1-15H2,(H,28,29,30);16-20H,1-15H2,(H,25,26,27);11-14,17,21H,4-10,15-16H2,1-3H3;1-12H/q;;;2*+1/p-2/b29-19+,30-24-;;;;
InChIKeyBVIIIEGSGWKWDT-IVOAREIFSA-L
XLogP29.35
TPSA304.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002208.87
LogP ≤ 529.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium?
The IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium (CID 172973445) is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium is CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCC)cc2)cc1)C(F)(F)F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium?
The InChIKey is BVIIIEGSGWKWDT-IVOAREIFSA-L. The full InChI is InChI=1S/C25H31F3N2O8S2.C25H36F2O6S2.C24H36O3S.C22H33OS.C18H12F3S/c1-4-17-39(31,32)37-29-19(3)20-7-11-22(12-8-20)35-15-6-16-36-23-13-9-21(10-14-23)24(25(26,27)28)30-38-40(33,34)18-5-2;26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22(2,3)21(24-15-7-8-16-24)20(23)19-13-11-18(12-14-19)17-9-5-4-6-10-17;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h7-14H,4-6,15-18H2,1-3H3;16-20H,1-15H2,(H,28,29,30);16-20H,1-15H2,(H,25,26,27);11-14,17,21H,4-10,15-16H2,1-3H3;1-12H/q;;;2*+1/p-2/b29-19+,30-24-;;;;.
What are the key properties of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium?
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium has a molecular weight of 2208.87 g/mol, XLogP of 29.35, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 172973445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).