(4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)

C104H95F10IO21S6 — CID 158472854

IUPAC(4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/2C18H23F3O7S.C18H14FS.2C18H13S.C14H12F3IO7S/c2*1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*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)12(19)24-10-5-8(3-4-9(10)18)13(20)25-11(14(15,16)17)6-26(21,22)23/h2*11-13H,1,3-9H2,2H3,(H,24,25,26);1-14H;2*1-13H;3-5,11H,1,6H2,2H3,(H,21,22,23)/q;;3*+1;/p-3
InChIKeyHGOGCTOIXXQLIY-UHFFFAOYSA-K
MW2190.17 g/mol
LogP23.72
Rot. Bonds23

About (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)

(4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) (PubChem CID 158472854) has the molecular formula C104H95F10IO21S6 and a molecular weight of 2190.17 g/mol. Its IUPAC name is (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate).

Molecular Properties

Compound Name(4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
PubChem CID158472854
Molecular FormulaC104H95F10IO21S6
Molecular Weight2190.17 g/mol
Exact Mass2188.36
IUPAC Name(4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/2C18H23F3O7S.C18H14FS.2C18H13S.C14H12F3IO7S/c2*1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*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)12(19)24-10-5-8(3-4-9(10)18)13(20)25-11(14(15,16)17)6-26(21,22)23/h2*11-13H,1,3-9H2,2H3,(H,24,25,26);1-14H;2*1-13H;3-5,11H,1,6H2,2H3,(H,21,22,23)/q;;3*+1;/p-3
InChIKeyHGOGCTOIXXQLIY-UHFFFAOYSA-K
XLogP23.72
TPSA329.40 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002190.17
LogP ≤ 523.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
CID 157058203
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-Butan-2-ylanthracene-9,10-dione;4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157295600
1-Butan-2-yl-3,5-diiodo-2-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157313232
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
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
(4-Hydroxyphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 157529234
4-[(4-Butan-2-ylphenyl)methoxy]benzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157657721
Bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
CID 157806817
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-(Benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
CID 158380163
2-[3,5-Diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)
CID 158638247

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)?
The IUPAC name of (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) (CID 158472854) is (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate).
What is the SMILES notation for (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)?
The canonical SMILES for (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)?
The InChIKey is HGOGCTOIXXQLIY-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H23F3O7S.C18H14FS.2C18H13S.C14H12F3IO7S/c2*1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*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)12(19)24-10-5-8(3-4-9(10)18)13(20)25-11(14(15,16)17)6-26(21,22)23/h2*11-13H,1,3-9H2,2H3,(H,24,25,26);1-14H;2*1-13H;3-5,11H,1,6H2,2H3,(H,21,22,23)/q;;3*+1;/p-3.
What are the key properties of (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)?
(4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) has a molecular weight of 2190.17 g/mol, XLogP of 23.72, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate) is sourced from PubChem (CID 158472854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).