triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate

C51H54O6S3 — CID 160820570

IUPACtriphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C34CCC(CC3)C4)cc(C34CCC(CC3)C4)cc2C23CCC(CC2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H40O6S2.C18H15S/c34-40(35,36)27-3-1-26(2-4-27)39-41(37,38)30-28(32-13-7-23(20-32)8-14-32)17-25(31-11-5-22(19-31)6-12-31)18-29(30)33-15-9-24(21-33)10-16-33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,17-18,22-24H,5-16,19-21H2,(H,34,35,36);1-15H/q;+1/p-1
InChIKeySFMJRYHZJIAGHN-UHFFFAOYSA-M
MW859.19 g/mol
LogP11.64
Rot. Bonds10

About triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate

triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 160820570) has the molecular formula C51H54O6S3 and a molecular weight of 859.19 g/mol. Its IUPAC name is triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Nametriphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID160820570
Molecular FormulaC51H54O6S3
Molecular Weight859.19 g/mol
Exact Mass858.31
IUPAC Nametriphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C34CCC(CC3)C4)cc(C34CCC(CC3)C4)cc2C23CCC(CC2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H40O6S2.C18H15S/c34-40(35,36)27-3-1-26(2-4-27)39-41(37,38)30-28(32-13-7-23(20-32)8-14-32)17-25(31-11-5-22(19-31)6-12-31)18-29(30)33-15-9-24(21-33)10-16-33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,17-18,22-24H,5-16,19-21H2,(H,34,35,36);1-15H/q;+1/p-1
InChIKeySFMJRYHZJIAGHN-UHFFFAOYSA-M
XLogP11.64
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.19
LogP ≤ 511.64
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate (CID 160820570) is triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C34CCC(CC3)C4)cc(C34CCC(CC3)C4)cc2C23CCC(CC2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is SFMJRYHZJIAGHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H40O6S2.C18H15S/c34-40(35,36)27-3-1-26(2-4-27)39-41(37,38)30-28(32-13-7-23(20-32)8-14-32)17-25(31-11-5-22(19-31)6-12-31)18-29(30)33-15-9-24(21-33)10-16-33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,17-18,22-24H,5-16,19-21H2,(H,34,35,36);1-15H/q;+1/p-1.
What are the key properties of triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate?
triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 859.19 g/mol, XLogP of 11.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triphenylsulfanium;4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 160820570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).