bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate

C61H28F20O18S8 — CID 87388344

IUPACbis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate
SMILESO=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])CS(=O)(=O)[O-]
InChIInChI=1S/2C30H13F10O6S3.CH4O6S2/c2*31-19-21(33)25(37)29(26(38)22(19)34)48(41,42)45-14-6-10-17(11-7-14)47(16-4-2-1-3-5-16)18-12-8-15(9-13-18)46-49(43,44)30-27(39)23(35)20(32)24(36)28(30)40;2-8(3,4)1-9(5,6)7/h2*1-13H;1H2,(H,2,3,4)(H,5,6,7)/q2*+1;/p-2
InChIKeyMULLUJRTQMTPGV-UHFFFAOYSA-L
MW1685.37 g/mol
LogP13.45
Rot. Bonds20

About bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate

bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate (PubChem CID 87388344) has the molecular formula C61H28F20O18S8 and a molecular weight of 1685.37 g/mol. Its IUPAC name is bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate.

Molecular Properties

Compound Namebis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate
PubChem CID87388344
Molecular FormulaC61H28F20O18S8
Molecular Weight1685.37 g/mol
Exact Mass1683.87
IUPAC Namebis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate
SMILESO=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])CS(=O)(=O)[O-]
InChIInChI=1S/2C30H13F10O6S3.CH4O6S2/c2*31-19-21(33)25(37)29(26(38)22(19)34)48(41,42)45-14-6-10-17(11-7-14)47(16-4-2-1-3-5-16)18-12-8-15(9-13-18)46-49(43,44)30-27(39)23(35)20(32)24(36)28(30)40;2-8(3,4)1-9(5,6)7/h2*1-13H;1H2,(H,2,3,4)(H,5,6,7)/q2*+1;/p-2
InChIKeyMULLUJRTQMTPGV-UHFFFAOYSA-L
XLogP13.45
TPSA287.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001685.37
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 173069834
[4-(4-iodophenyl)sulfonyloxyphenyl]-diphenylsulfanium chloride
CID 175907983
bis(4-hydroxyphenyl)-phenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133190
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23132917
benzyl sulfate;triphenylsulfanium
CID 88922485
bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane
CID 87552238
bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 18945738
4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 87535122
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133119
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206

Frequently Asked Questions

What is the IUPAC name of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate?
The IUPAC name of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate (CID 87388344) is bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate.
What is the SMILES notation for bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate?
The canonical SMILES for bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate is O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])CS(=O)(=O)[O-].
What is the InChIKey of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate?
The InChIKey is MULLUJRTQMTPGV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H13F10O6S3.CH4O6S2/c2*31-19-21(33)25(37)29(26(38)22(19)34)48(41,42)45-14-6-10-17(11-7-14)47(16-4-2-1-3-5-16)18-12-8-15(9-13-18)46-49(43,44)30-27(39)23(35)20(32)24(36)28(30)40;2-8(3,4)1-9(5,6)7/h2*1-13H;1H2,(H,2,3,4)(H,5,6,7)/q2*+1;/p-2.
What are the key properties of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate?
bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate has a molecular weight of 1685.37 g/mol, XLogP of 13.45, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate is sourced from PubChem (CID 87388344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).