[4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene

C118H101F7O25S8+2 — CID 159122766

IUPAC[4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
SMILESCC(=O)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(OC(=O)C(C)C)cc1.CCC(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CCC(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CS(=O)(=O)[O-].Cc1cc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc(C)c1OC(=O)C(C)C.Cc1cc(C)c(SOO[O-])c(C)c1.O=S(=O)([OH2+])c1cc(CF)cc(CF)c1.[O-]OOSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H21O4S.C25H23O3S.2C22H17O3S.C9H12O3S.C8H8F2O3S.C6HF5O3S.CH4O3S/c1-15(2)25(28)29-18-9-11-19(12-10-18)30-22-7-5-4-6-20(22)24(27)21-14-17(16(3)26)8-13-23(21)30;1-15(2)25(27)28-24-16(3)13-18(14-17(24)4)29-21-11-7-5-9-19(21)23(26)20-10-6-8-12-22(20)29;2*1-2-21(23)25-15-11-13-16(14-12-15)26-19-9-5-3-7-17(19)22(24)18-8-4-6-10-20(18)26;1-6-4-7(2)9(8(3)5-6)13-12-11-10;9-4-6-1-7(5-10)3-8(2-6)14(11,12)13;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;1-5(2,3)4/h4-15H,1-3H3;5-15H,1-4H3;2*3-14H,2H2,1H3;4-5,10H,1-3H3;1-3H,4-5H2,(H,11,12,13);12H;1H3,(H,2,3,4)/q4*+1;;;;/p-2
InChIKeyZWEFYNQPLPYURF-UHFFFAOYSA-L
MW2308.60 g/mol
LogP26.59
Rot. Bonds22

About [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene

[4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene (PubChem CID 159122766) has the molecular formula C118H101F7O25S8+2 and a molecular weight of 2308.60 g/mol. Its IUPAC name is [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene.

Molecular Properties

Compound Name[4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
PubChem CID159122766
Molecular FormulaC118H101F7O25S8+2
Molecular Weight2308.60 g/mol
Exact Mass2306.43
IUPAC Name[4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
SMILESCC(=O)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(OC(=O)C(C)C)cc1.CCC(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CCC(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CS(=O)(=O)[O-].Cc1cc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc(C)c1OC(=O)C(C)C.Cc1cc(C)c(SOO[O-])c(C)c1.O=S(=O)([OH2+])c1cc(CF)cc(CF)c1.[O-]OOSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H21O4S.C25H23O3S.2C22H17O3S.C9H12O3S.C8H8F2O3S.C6HF5O3S.CH4O3S/c1-15(2)25(28)29-18-9-11-19(12-10-18)30-22-7-5-4-6-20(22)24(27)21-14-17(16(3)26)8-13-23(21)30;1-15(2)25(27)28-24-16(3)13-18(14-17(24)4)29-21-11-7-5-9-19(21)23(26)20-10-6-8-12-22(20)29;2*1-2-21(23)25-15-11-13-16(14-12-15)26-19-9-5-3-7-17(19)22(24)18-8-4-6-10-20(18)26;1-6-4-7(2)9(8(3)5-6)13-12-11-10;9-4-6-1-7(5-10)3-8(2-6)14(11,12)13;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;1-5(2,3)4/h4-15H,1-3H3;5-15H,1-4H3;2*3-14H,2H2,1H3;4-5,10H,1-3H3;1-3H,4-5H2,(H,11,12,13);12H;1H3,(H,2,3,4)/q4*+1;;;;/p-2
InChIKeyZWEFYNQPLPYURF-UHFFFAOYSA-L
XLogP26.59
TPSA387.83 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002308.60
LogP ≤ 526.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene with MolForge

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Related Compounds

[5-(3-Methoxysulfonyl-4-methylbenzoyl)-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292872
[2-[4-[3,5-Dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-5-(3-methoxysulfonyl-4-methylbenzoyl)phenyl]methanesulfonic acid
CID 88292882
[2-[4-[3,5-Dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenoxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-5-(3-methoxysulfonyl-4-methylphenyl)sulfonylphenyl]methanesulfonic acid
CID 88292885
[2-[4-[3,5-Dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenoxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-5-(3-methoxysulfonyl-4-methylbenzoyl)phenyl]methanesulfonic acid
CID 88292889
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;4-tert-butylbenzoate;(4-tert-butylphenyl)-diphenylsulfanium;5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate)
CID 157550170
2-[[4-(4-Fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
CID 157790976
2-Acetyl-5-(4-methylphenyl)benzo[b]thioxanthen-5-ium-12-one;10-(4-tert-butylphenyl)thianthren-10-ium 5-oxide;3,7-dimethyl-10-(4-methylphenyl)thianthren-10-ium 5-oxide;methanesulfonate;bis(1-methoxyperoxysulfanyl-3,5-bis(trifluoromethyl)benzene);bis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene);13-(4-methoxyphenyl)-13-thioniapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaen-2-one;10-phenylthianthren-10-ium 5-oxide
CID 158077609
(2-Methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
CID 158733131
2-[[4-(4-Fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
CID 159288746
10-[4-[(4-Ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate
CID 159334733
2-[[4-(4-Fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-[2-oxo-2-(4-phenoxyphenyl)ethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
CID 160099234
[4-(2,2-Dimethylpropanoyl)phenyl]-diphenylsulfanium;tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-methylbenzenesulfonate;tetrakis([4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium);2,3,4,5,6-pentafluorobenzenesulfonate;trifluoromethanesulfonate
CID 161291327

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene?
The IUPAC name of [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene (CID 159122766) is [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene.
What is the SMILES notation for [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene?
The canonical SMILES for [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene is CC(=O)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(OC(=O)C(C)C)cc1.CCC(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CCC(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CS(=O)(=O)[O-].Cc1cc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc(C)c1OC(=O)C(C)C.Cc1cc(C)c(SOO[O-])c(C)c1.O=S(=O)([OH2+])c1cc(CF)cc(CF)c1.[O-]OOSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene?
The InChIKey is ZWEFYNQPLPYURF-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H21O4S.C25H23O3S.2C22H17O3S.C9H12O3S.C8H8F2O3S.C6HF5O3S.CH4O3S/c1-15(2)25(28)29-18-9-11-19(12-10-18)30-22-7-5-4-6-20(22)24(27)21-14-17(16(3)26)8-13-23(21)30;1-15(2)25(27)28-24-16(3)13-18(14-17(24)4)29-21-11-7-5-9-19(21)23(26)20-10-6-8-12-22(20)29;2*1-2-21(23)25-15-11-13-16(14-12-15)26-19-9-5-3-7-17(19)22(24)18-8-4-6-10-20(18)26;1-6-4-7(2)9(8(3)5-6)13-12-11-10;9-4-6-1-7(5-10)3-8(2-6)14(11,12)13;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;1-5(2,3)4/h4-15H,1-3H3;5-15H,1-4H3;2*3-14H,2H2,1H3;4-5,10H,1-3H3;1-3H,4-5H2,(H,11,12,13);12H;1H3,(H,2,3,4)/q4*+1;;;;/p-2.
What are the key properties of [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene?
[4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene has a molecular weight of 2308.60 g/mol, XLogP of 26.59, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene is sourced from PubChem (CID 159122766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).