(4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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)

C136H138F9IO25S6 — CID 158688509

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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)OC(C)(C)c1ccccc1.C=C(C)C(=O)OC1(c2ccccc2)CCCC1.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.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H23S.2C18H23F3O7S.2C18H13S.C15H18O2.C14H12F3IO7S.C13H16O2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*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;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-12(2)14(16)17-15(10-6-7-11-15)13-8-4-3-5-9-13;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;1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h4-17H,1-3H3;2*11-13H,1,3-9H2,2H3,(H,24,25,26);2*1-13H;3-5,8-9H,1,6-7,10-11H2,2H3;3-5,11H,1,6H2,2H3,(H,21,22,23);5-9H,1H2,2-4H3/q+1;;;2*+1;;;/p-3
InChIKeyIGAVFHKUEOCLNT-UHFFFAOYSA-K
MW2662.86 g/mol
LogP31.49
Rot. Bonds29

About (4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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 158688509) has the molecular formula C136H138F9IO25S6 and a molecular weight of 2662.86 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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 CID158688509
Molecular FormulaC136H138F9IO25S6
Molecular Weight2662.86 g/mol
Exact Mass2660.68
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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)OC(C)(C)c1ccccc1.C=C(C)C(=O)OC1(c2ccccc2)CCCC1.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.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H23S.2C18H23F3O7S.2C18H13S.C15H18O2.C14H12F3IO7S.C13H16O2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*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;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-12(2)14(16)17-15(10-6-7-11-15)13-8-4-3-5-9-13;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;1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h4-17H,1-3H3;2*11-13H,1,3-9H2,2H3,(H,24,25,26);2*1-13H;3-5,8-9H,1,6-7,10-11H2,2H3;3-5,11H,1,6H2,2H3,(H,21,22,23);5-9H,1H2,2-4H3/q+1;;;2*+1;;;/p-3
InChIKeyIGAVFHKUEOCLNT-UHFFFAOYSA-K
XLogP31.49
TPSA382.00 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002662.86
LogP ≤ 531.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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) with MolForge

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Related Compounds

Bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,4-xylene
CID 157176537
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
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
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
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 158057951
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
(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
1-(Benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]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
CID 158522797

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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 158688509) is (4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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)OC(C)(C)c1ccccc1.C=C(C)C(=O)OC1(c2ccccc2)CCCC1.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.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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 IGAVFHKUEOCLNT-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H23S.2C18H23F3O7S.2C18H13S.C15H18O2.C14H12F3IO7S.C13H16O2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*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;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-12(2)14(16)17-15(10-6-7-11-15)13-8-4-3-5-9-13;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;1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h4-17H,1-3H3;2*11-13H,1,3-9H2,2H3,(H,24,25,26);2*1-13H;3-5,8-9H,1,6-7,10-11H2,2H3;3-5,11H,1,6H2,2H3,(H,21,22,23);5-9H,1H2,2-4H3/q+1;;;2*+1;;;/p-3.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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 2662.86 g/mol, XLogP of 31.49, 29 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;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 158688509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).