(4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate

C63H47F8IO14S4 — CID 158673585

IUPAC(4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)Oc1cccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H14IS.C18H13S.C14H11F5O7S.C13H11F3O7S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24;1-2-11(17)22-9-5-3-4-8(6-9)12(18)23-10(13(14,15)16)7-24(19,20)21/h1-14H;1-13H;3-6,12H,1H2,2H3,(H,22,23,24);2-6,10H,1,7H2,(H,19,20,21)/q2*+1;;/p-2
InChIKeyIEFXNTWSFFSCEE-UHFFFAOYSA-L
MW1435.21 g/mol
LogP14.92
Rot. Bonds16

About (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate

(4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate (PubChem CID 158673585) has the molecular formula C63H47F8IO14S4 and a molecular weight of 1435.21 g/mol. Its IUPAC name is (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name(4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
PubChem CID158673585
Molecular FormulaC63H47F8IO14S4
Molecular Weight1435.21 g/mol
Exact Mass1434.08
IUPAC Name(4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)Oc1cccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H14IS.C18H13S.C14H11F5O7S.C13H11F3O7S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24;1-2-11(17)22-9-5-3-4-8(6-9)12(18)23-10(13(14,15)16)7-24(19,20)21/h1-14H;1-13H;3-6,12H,1H2,2H3,(H,22,23,24);2-6,10H,1,7H2,(H,19,20,21)/q2*+1;;/p-2
InChIKeyIEFXNTWSFFSCEE-UHFFFAOYSA-L
XLogP14.92
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.21
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate with MolForge

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Related Compounds

Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-methacryloyloxy-benzoyloxy)-propane-1-sulfonate
CID 86639515
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 140157096
2-[4-(4-Diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157154254
4-Butan-2-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
2-[4-Bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate
CID 157263787
CID 157383316
CID 157383316
4-Butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 157476163
3-[4-[4-(4-Ethenylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 157504740
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;triphenylsulfanium
CID 157724985
2-[4-(4-Diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate
CID 157739139
2-[3,5-Diiodo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-diiodo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(4-iodo-3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 157814068
1-butan-2-yl-3-(1-methylcyclohexyl)oxybenzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157988390

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate?
The IUPAC name of (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate (CID 158673585) is (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate is C=C(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)Oc1cccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate?
The InChIKey is IEFXNTWSFFSCEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14IS.C18H13S.C14H11F5O7S.C13H11F3O7S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24;1-2-11(17)22-9-5-3-4-8(6-9)12(18)23-10(13(14,15)16)7-24(19,20)21/h1-14H;1-13H;3-6,12H,1H2,2H3,(H,22,23,24);2-6,10H,1,7H2,(H,19,20,21)/q2*+1;;/p-2.
What are the key properties of (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate?
(4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate has a molecular weight of 1435.21 g/mol, XLogP of 14.92, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 158673585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).