bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

C64H26F28O18S8 — CID 87387986

IUPACbis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
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-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C30H13F10O6S3.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*1-13H;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyVIEZHGUCKOYUOQ-UHFFFAOYSA-L
MW1871.37 g/mol
LogP15.95
Rot. Bonds23

About bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (PubChem CID 87387986) has the molecular formula C64H26F28O18S8 and a molecular weight of 1871.37 g/mol. Its IUPAC name is bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.

Molecular Properties

Compound Namebis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
PubChem CID87387986
Molecular FormulaC64H26F28O18S8
Molecular Weight1871.37 g/mol
Exact Mass1869.84
IUPAC Namebis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
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-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C30H13F10O6S3.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*1-13H;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyVIEZHGUCKOYUOQ-UHFFFAOYSA-L
XLogP15.95
TPSA287.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001871.37
LogP ≤ 515.95
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The IUPAC name of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (CID 87387986) is bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.
What is the SMILES notation for bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The canonical SMILES for bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate 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-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The InChIKey is VIEZHGUCKOYUOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H13F10O6S3.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*1-13H;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2.
What are the key properties of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate has a molecular weight of 1871.37 g/mol, XLogP of 15.95, 23 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);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is sourced from PubChem (CID 87387986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).