3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide

C108H66F12O7S10+6 — CID 167703083

IUPAC3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide
SMILESFc1ccc2c(c1)[S+](c1ccccc1)c1cc(F)ccc1O2.Fc1ccc2c3ccc(F)cc3[s+](-c3ccccc3)c2c1.O=S1(=O)c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1(=O)c2ccc(F)cc2[S+](c2ccccc2)c2cc(F)ccc21.O=S1c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1c2ccc(F)cc2[S+](c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/2C18H11F2O2S2.2C18H11F2OS2.C18H11F2OS.C18H11F2S/c19-12-6-8-17-15(10-12)23(14-4-2-1-3-5-14)16-11-13(20)7-9-18(16)24(17,21)22;19-12-6-8-15-17(10-12)24(21,22)18-11-13(20)7-9-16(18)23(15)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)23(15)21;19-12-6-8-15-17(10-12)23(21)18-11-13(20)7-9-16(18)22(15)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;19-12-6-8-15-16-9-7-13(20)11-18(16)21(17(15)10-12)14-4-2-1-3-5-14/h2*1-11H;2*1-11H;1-11H;1-11H/q6*+1
InChIKeyYROXQVBVQWUHLX-UHFFFAOYSA-N
MW2024.35 g/mol
LogP28.67
Rot. Bonds6

About 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide

3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide (PubChem CID 167703083) has the molecular formula C108H66F12O7S10+6 and a molecular weight of 2024.35 g/mol. Its IUPAC name is 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide.

Molecular Properties

Compound Name3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide
PubChem CID167703083
Molecular FormulaC108H66F12O7S10+6
Molecular Weight2024.35 g/mol
Exact Mass2022.18
IUPAC Name3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide
SMILESFc1ccc2c(c1)[S+](c1ccccc1)c1cc(F)ccc1O2.Fc1ccc2c3ccc(F)cc3[s+](-c3ccccc3)c2c1.O=S1(=O)c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1(=O)c2ccc(F)cc2[S+](c2ccccc2)c2cc(F)ccc21.O=S1c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1c2ccc(F)cc2[S+](c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/2C18H11F2O2S2.2C18H11F2OS2.C18H11F2OS.C18H11F2S/c19-12-6-8-17-15(10-12)23(14-4-2-1-3-5-14)16-11-13(20)7-9-18(16)24(17,21)22;19-12-6-8-15-17(10-12)24(21,22)18-11-13(20)7-9-16(18)23(15)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)23(15)21;19-12-6-8-15-17(10-12)23(21)18-11-13(20)7-9-16(18)22(15)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;19-12-6-8-15-16-9-7-13(20)11-18(16)21(17(15)10-12)14-4-2-1-3-5-14/h2*1-11H;2*1-11H;1-11H;1-11H/q6*+1
InChIKeyYROXQVBVQWUHLX-UHFFFAOYSA-N
XLogP28.67
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002024.35
LogP ≤ 528.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine
CID 157405018
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;5-(4-fluorophenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
CID 157628122
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;(3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
CID 157824487
bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;[3-(difluoromethyl)-5-methylphenyl]-bis(3-methylsulfonylphenyl)sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium;pentakis(trifluoromethanesulfonate)
CID 158405236
Bis(4-fluorophenyl)-phenylsulfanium;diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;(4-methylphenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-methylphenyl)-phenyl-[4-(trifluoromethyl)phenyl]sulfanium;tris(4-fluorophenyl)sulfanium
CID 159561611
5-(3,5-Difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium
CID 159905485
(4-Cyclohexylsulfonylphenyl)-diphenylsulfanium;diphenyl-[4-(trifluoromethoxy)phenyl]sulfanium;diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;(3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;5-(4-fluorophenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium
CID 160505098
bis(3,5-difluoro-4-methylsulfonylphenyl)-phenylsulfanium;bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;10-(4-methylsulfonylphenyl)phenoxathiin-10-ium;10-(4-methylsulfonylphenyl)-9H-thioxanthen-10-ium
CID 160538967
2,8-Difluoro-5-phenyldibenzothiophen-5-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;10-(4-fluorophenyl)thianthren-10-ium 5-oxide;[4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
CID 165103346
[4-[2-(3,5-Difluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium;3,7-difluoro-10-(trifluoromethyl)thianthren-10-ium 5,5-dioxide;3,7-difluoro-10-(trifluoromethyl)thianthren-10-ium 5-oxide;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
CID 165106454
2,8-Difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium;3,7-difluoro-10-(trifluoromethyl)thianthren-10-ium 5,5-dioxide;3,7-difluoro-10-(trifluoromethyl)thianthren-10-ium 5-oxide
CID 167536420
2,8-Difluoro-5-phenyldibenzothiophen-5-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;10-(4-fluorophenyl)thianthren-10-ium 5-oxide;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
CID 167545028

Frequently Asked Questions

What is the IUPAC name of 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide?
The IUPAC name of 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide (CID 167703083) is 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide.
What is the SMILES notation for 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide?
The canonical SMILES for 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide is Fc1ccc2c(c1)[S+](c1ccccc1)c1cc(F)ccc1O2.Fc1ccc2c3ccc(F)cc3[s+](-c3ccccc3)c2c1.O=S1(=O)c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1(=O)c2ccc(F)cc2[S+](c2ccccc2)c2cc(F)ccc21.O=S1c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1c2ccc(F)cc2[S+](c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide?
The InChIKey is YROXQVBVQWUHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11F2O2S2.2C18H11F2OS2.C18H11F2OS.C18H11F2S/c19-12-6-8-17-15(10-12)23(14-4-2-1-3-5-14)16-11-13(20)7-9-18(16)24(17,21)22;19-12-6-8-15-17(10-12)24(21,22)18-11-13(20)7-9-16(18)23(15)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)23(15)21;19-12-6-8-15-17(10-12)23(21)18-11-13(20)7-9-16(18)22(15)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;19-12-6-8-15-16-9-7-13(20)11-18(16)21(17(15)10-12)14-4-2-1-3-5-14/h2*1-11H;2*1-11H;1-11H;1-11H/q6*+1.
What are the key properties of 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide?
3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide has a molecular weight of 2024.35 g/mol, XLogP of 28.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;2,8-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide is sourced from PubChem (CID 167703083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).