methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium

C55H48O6S2Si3 — CID 157312647

IUPACmethane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium
SMILESC.O=S(=O)([O-])c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30O6SSi3.C18H15S.CH4/c37-43(38,39)30-26-28-36(29-27-30)46(35-24-14-5-15-25-35)41-44(31-16-6-1-7-17-31,32-18-8-2-9-19-32)40-45(42-46,33-20-10-3-11-21-33)34-22-12-4-13-23-34;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-29H,(H,37,38,39);1-15H;1H4/q;+1;/p-1
InChIKeyBDFJEXRJDVIDLP-UHFFFAOYSA-M
MW953.38 g/mol
LogP8.14
Rot. Bonds10

About methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium

methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium (PubChem CID 157312647) has the molecular formula C55H48O6S2Si3 and a molecular weight of 953.38 g/mol. Its IUPAC name is methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium.

Molecular Properties

Compound Namemethane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium
PubChem CID157312647
Molecular FormulaC55H48O6S2Si3
Molecular Weight953.38 g/mol
Exact Mass952.22
IUPAC Namemethane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium
SMILESC.O=S(=O)([O-])c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30O6SSi3.C18H15S.CH4/c37-43(38,39)30-26-28-36(29-27-30)46(35-24-14-5-15-25-35)41-44(31-16-6-1-7-17-31,32-18-8-2-9-19-32)40-45(42-46,33-20-10-3-11-21-33)34-22-12-4-13-23-34;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-29H,(H,37,38,39);1-15H;1H4/q;+1;/p-1
InChIKeyBDFJEXRJDVIDLP-UHFFFAOYSA-M
XLogP8.14
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.38
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium?
The IUPAC name of methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium (CID 157312647) is methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium.
What is the SMILES notation for methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium?
The canonical SMILES for methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium is C.O=S(=O)([O-])c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium?
The InChIKey is BDFJEXRJDVIDLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H30O6SSi3.C18H15S.CH4/c37-43(38,39)30-26-28-36(29-27-30)46(35-24-14-5-15-25-35)41-44(31-16-6-1-7-17-31,32-18-8-2-9-19-32)40-45(42-46,33-20-10-3-11-21-33)34-22-12-4-13-23-34;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-29H,(H,37,38,39);1-15H;1H4/q;+1;/p-1.
What are the key properties of methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium?
methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium has a molecular weight of 953.38 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(2,4,4,6,6-pentakis-phenyl-1,3,5,2,4,6-trioxatrisilinan-2-yl)benzenesulfonate;triphenylsulfanium is sourced from PubChem (CID 157312647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).