[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene

C104H133F11NO13S5+ — CID 157253572

IUPAC[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(C)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H27O2S.C26H29O2S.C23H31.C9H13F5O5S.C8H10.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-7-3-5-8(2)6-4-7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;5-18H,4,19-20H2,1-3H3;9-16H,7H2,1-6,8H3;5H,4H2,1-3H3,(H,16,17,18);3-6H,1-2H3;;6*1H4/q3*+1;;;-1;;;;;;/p-1
InChIKeyAWPPZVARWGDZKB-UHFFFAOYSA-M
MW1974.51 g/mol
LogP29.25
Rot. Bonds22

About [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene (PubChem CID 157253572) has the molecular formula C104H133F11NO13S5+ and a molecular weight of 1974.51 g/mol. Its IUPAC name is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene.

Molecular Properties

Compound Name[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene
PubChem CID157253572
Molecular FormulaC104H133F11NO13S5+
Molecular Weight1974.51 g/mol
Exact Mass1972.82
IUPAC Name[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(C)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H27O2S.C26H29O2S.C23H31.C9H13F5O5S.C8H10.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-7-3-5-8(2)6-4-7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;5-18H,4,19-20H2,1-3H3;9-16H,7H2,1-6,8H3;5H,4H2,1-3H3,(H,16,17,18);3-6H,1-2H3;;6*1H4/q3*+1;;;-1;;;;;;/p-1
InChIKeyAWPPZVARWGDZKB-UHFFFAOYSA-M
XLogP29.25
TPSA218.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001974.51
LogP ≤ 529.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene with MolForge

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Related Compounds

4-Tert-butoxyphenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149382
(4-Methacryloyloxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149408
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
5-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58947788
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 59165225
[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
[1,1,1,3,3-Pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 87275202
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883

Frequently Asked Questions

What is the IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene?
The IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene (CID 157253572) is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene.
What is the SMILES notation for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene?
The canonical SMILES for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene is C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(C)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene?
The InChIKey is AWPPZVARWGDZKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27O2S.C26H29O2S.C23H31.C9H13F5O5S.C8H10.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-7-3-5-8(2)6-4-7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;5-18H,4,19-20H2,1-3H3;9-16H,7H2,1-6,8H3;5H,4H2,1-3H3,(H,16,17,18);3-6H,1-2H3;;6*1H4/q3*+1;;;-1;;;;;;/p-1.
What are the key properties of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene?
[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene has a molecular weight of 1974.51 g/mol, XLogP of 29.25, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene is sourced from PubChem (CID 157253572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).