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

C63H26F26O18S8 — CID 87387976

IUPACbis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)S(=O)(=O)[O-]
InChIInChI=1S/2C30H13F10O6S3.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*1-13H;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyLUBDTGHAOINDFP-UHFFFAOYSA-L
MW1821.37 g/mol
LogP15.31
Rot. Bonds22

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

bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 87387976) has the molecular formula C63H26F26O18S8 and a molecular weight of 1821.37 g/mol. Its IUPAC name is bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Namebis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID87387976
Molecular FormulaC63H26F26O18S8
Molecular Weight1821.37 g/mol
Exact Mass1819.85
IUPAC Namebis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)S(=O)(=O)[O-]
InChIInChI=1S/2C30H13F10O6S3.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*1-13H;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyLUBDTGHAOINDFP-UHFFFAOYSA-L
XLogP15.31
TPSA287.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.37
LogP ≤ 515.31
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-hexafluoropropane-1,3-disulfonate?
The IUPAC name of bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 87387976) is bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)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-hexafluoropropane-1,3-disulfonate?
The InChIKey is LUBDTGHAOINDFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H13F10O6S3.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*1-13H;(H,10,11,12)(H,13,14,15)/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-hexafluoropropane-1,3-disulfonate?
bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 1821.37 g/mol, XLogP of 15.31, 22 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-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 87387976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).