bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)

C122H126F18IO24S9+3 — CID 159694012

IUPACbis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)
SMILESC.C.C.C.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.C=C(C)COc1c(F)c(F)c(S(=O)(=O)[OH2+])c(F)c1F.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.C[S+](C)c1ccccc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(O)cc2)cc1.[SH2+]c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H26I.C20H18OS.C18H13S.2C10H6F4O5S.2C10H8F4O4S.C8H11S.C6H8F2O5S.C6H6S.4CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;2*1-4(2)3-18-9-5(11)7(13)10(19(15,16)17)8(14)6(9)12;1-9(2)8-6-4-3-5-7-8;1-4(2)5(9)13-3-6(7,8)14(10,11)12;7-6-4-2-1-3-5-6;;;;/h7-14H,1-6H3;3-14H,1-2H3;1-13H;2*1H2,2H3,(H,16,17,18);2*1,3H2,2H3,(H,15,16,17);3-7H,1-2H3;1,3H2,2H3,(H,10,11,12);1-5,7H;4*1H4/q+1;;+1;;;;;+1;;;;;;
InChIKeyMWTSFEVMDGYNCT-UHFFFAOYSA-N
MW2733.80 g/mol
LogP26.33
Rot. Bonds25

About bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)

bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) (PubChem CID 159694012) has the molecular formula C122H126F18IO24S9+3 and a molecular weight of 2733.80 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate).

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)
PubChem CID159694012
Molecular FormulaC122H126F18IO24S9+3
Molecular Weight2733.80 g/mol
Exact Mass2731.49
IUPAC Namebis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)
SMILESC.C.C.C.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.C=C(C)COc1c(F)c(F)c(S(=O)(=O)[OH2+])c(F)c1F.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.C[S+](C)c1ccccc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(O)cc2)cc1.[SH2+]c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H26I.C20H18OS.C18H13S.2C10H6F4O5S.2C10H8F4O4S.C8H11S.C6H8F2O5S.C6H6S.4CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;2*1-4(2)3-18-9-5(11)7(13)10(19(15,16)17)8(14)6(9)12;1-9(2)8-6-4-3-5-7-8;1-4(2)5(9)13-3-6(7,8)14(10,11)12;7-6-4-2-1-3-5-6;;;;/h7-14H,1-6H3;3-14H,1-2H3;1-13H;2*1H2,2H3,(H,16,17,18);2*1,3H2,2H3,(H,15,16,17);3-7H,1-2H3;1,3H2,2H3,(H,10,11,12);1-5,7H;4*1H4/q+1;;+1;;;;;+1;;;;;;
InChIKeyMWTSFEVMDGYNCT-UHFFFAOYSA-N
XLogP26.33
TPSA400.60 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002733.80
LogP ≤ 526.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) (CID 159694012) is bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate).
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) is C.C.C.C.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.C=C(C)COc1c(F)c(F)c(S(=O)(=O)[OH2+])c(F)c1F.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.C[S+](C)c1ccccc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(O)cc2)cc1.[SH2+]c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)?
The InChIKey is MWTSFEVMDGYNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C20H18OS.C18H13S.2C10H6F4O5S.2C10H8F4O4S.C8H11S.C6H8F2O5S.C6H6S.4CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;2*1-4(2)3-18-9-5(11)7(13)10(19(15,16)17)8(14)6(9)12;1-9(2)8-6-4-3-5-7-8;1-4(2)5(9)13-3-6(7,8)14(10,11)12;7-6-4-2-1-3-5-6;;;;/h7-14H,1-6H3;3-14H,1-2H3;1-13H;2*1H2,2H3,(H,16,17,18);2*1,3H2,2H3,(H,15,16,17);3-7H,1-2H3;1,3H2,2H3,(H,10,11,12);1-5,7H;4*1H4/q+1;;+1;;;;;+1;;;;;;.
What are the key properties of bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)?
bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) has a molecular weight of 2733.80 g/mol, XLogP of 26.33, 25 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) is sourced from PubChem (CID 159694012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).