oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one

C123H138F14O24S12 — CID 158378653

IUPACoxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one
SMILESCC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1c2ccccc2CC1[S+]1CCCC1.[O-]OOSCC12CCC(CC1)C2.[O-]OOSc1c(F)c(F)c(F)c(F)c1F.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-]OOSc1ccccc1.[O-]OOSc1ccccc1C(F)(F)F
InChIInChI=1S/C15H24O3S.C13H15OS.5C12H15OS.C8H4F6O3S.C8H14O3S.C7H5F3O3S.C6HF5O3S.C6H6O3S/c1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;14-13-11-6-2-1-5-10(11)9-12(13)15-7-3-4-8-15;5*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15;9-10-11-12-6-8-3-1-7(5-8)2-4-8;8-7(9,10)5-3-1-2-4-6(5)14-13-12-11;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;7-8-9-10-6-4-2-1-3-5-6/h7-11,16H,1-6H3;1-2,5-6,12H,3-4,7-9H2;5*1-3,6-7H,4-5,8-10H2;1-3,15H;7,9H,1-6H2;1-4,11H;12H;1-5,7H/q;6*+1;;;;;/p-6
InChIKeyGVNAJPHXYRGBHI-UHFFFAOYSA-H
MW2651.21 g/mol
LogP26.76
Rot. Bonds38

About oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one

oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one (PubChem CID 158378653) has the molecular formula C123H138F14O24S12 and a molecular weight of 2651.21 g/mol. Its IUPAC name is oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Nameoxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one
PubChem CID158378653
Molecular FormulaC123H138F14O24S12
Molecular Weight2651.21 g/mol
Exact Mass2648.60
IUPAC Nameoxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one
SMILESCC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1c2ccccc2CC1[S+]1CCCC1.[O-]OOSCC12CCC(CC1)C2.[O-]OOSc1c(F)c(F)c(F)c(F)c1F.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-]OOSc1ccccc1.[O-]OOSc1ccccc1C(F)(F)F
InChIInChI=1S/C15H24O3S.C13H15OS.5C12H15OS.C8H4F6O3S.C8H14O3S.C7H5F3O3S.C6HF5O3S.C6H6O3S/c1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;14-13-11-6-2-1-5-10(11)9-12(13)15-7-3-4-8-15;5*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15;9-10-11-12-6-8-3-1-7(5-8)2-4-8;8-7(9,10)5-3-1-2-4-6(5)14-13-12-11;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;7-8-9-10-6-4-2-1-3-5-6/h7-11,16H,1-6H3;1-2,5-6,12H,3-4,7-9H2;5*1-3,6-7H,4-5,8-10H2;1-3,15H;7,9H,1-6H2;1-4,11H;12H;1-5,7H/q;6*+1;;;;;/p-6
InChIKeyGVNAJPHXYRGBHI-UHFFFAOYSA-H
XLogP26.76
TPSA351.54 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002651.21
LogP ≤ 526.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene
CID 159513884
bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 158412910
3,5-bis(trifluoromethyl)benzenesulfonate;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol;trifluoromethanesulfonate
CID 157330835
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone
CID 59015604
(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one
CID 143245517
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158411302
[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[(4-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;phenyliodanuidylbenzene;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 160834678
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene
CID 158380754
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
CID 59693676

Frequently Asked Questions

What is the IUPAC name of oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one?
The IUPAC name of oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one (CID 158378653) is oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one.
What is the SMILES notation for oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one?
The canonical SMILES for oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one is CC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1c2ccccc2CC1[S+]1CCCC1.[O-]OOSCC12CCC(CC1)C2.[O-]OOSc1c(F)c(F)c(F)c(F)c1F.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-]OOSc1ccccc1.[O-]OOSc1ccccc1C(F)(F)F.
What is the InChIKey of oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one?
The InChIKey is GVNAJPHXYRGBHI-UHFFFAOYSA-H. The full InChI is InChI=1S/C15H24O3S.C13H15OS.5C12H15OS.C8H4F6O3S.C8H14O3S.C7H5F3O3S.C6HF5O3S.C6H6O3S/c1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;14-13-11-6-2-1-5-10(11)9-12(13)15-7-3-4-8-15;5*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15;9-10-11-12-6-8-3-1-7(5-8)2-4-8;8-7(9,10)5-3-1-2-4-6(5)14-13-12-11;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;7-8-9-10-6-4-2-1-3-5-6/h7-11,16H,1-6H3;1-2,5-6,12H,3-4,7-9H2;5*1-3,6-7H,4-5,8-10H2;1-3,15H;7,9H,1-6H2;1-4,11H;12H;1-5,7H/q;6*+1;;;;;/p-6.
What are the key properties of oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one?
oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one has a molecular weight of 2651.21 g/mol, XLogP of 26.76, 38 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptane;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 158378653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).