bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium

C41H53O3S2+ — CID 87573350

IUPACbis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc([S+](c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C41H53O3S2/c1-27(2)30-25-37(28(3)4)39(38(26-30)29(5)6)46(42,43)44-33-17-23-36(24-18-33)45(34-19-13-31(14-20-34)40(7,8)9)35-21-15-32(16-22-35)41(10,11)12/h13-29H,1-12H3/q+1
InChIKeyPITMYALXJSYKDG-UHFFFAOYSA-N
MW658.01 g/mol
LogP11.51
Rot. Bonds9

About bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium

bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium (PubChem CID 87573350) has the molecular formula C41H53O3S2+ and a molecular weight of 658.01 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium
PubChem CID87573350
Molecular FormulaC41H53O3S2+
Molecular Weight658.01 g/mol
Exact Mass657.34
IUPAC Namebis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc([S+](c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C41H53O3S2/c1-27(2)30-25-37(28(3)4)39(38(26-30)29(5)6)46(42,43)44-33-17-23-36(24-18-33)45(34-19-13-31(14-20-34)40(7,8)9)35-21-15-32(16-22-35)41(10,11)12/h13-29H,1-12H3/q+1
InChIKeyPITMYALXJSYKDG-UHFFFAOYSA-N
XLogP11.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.01
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium (CID 87573350) is bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc([S+](c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)c(C(C)C)c1.
What is the InChIKey of bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium?
The InChIKey is PITMYALXJSYKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53O3S2/c1-27(2)30-25-37(28(3)4)39(38(26-30)29(5)6)46(42,43)44-33-17-23-36(24-18-33)45(34-19-13-31(14-20-34)40(7,8)9)35-21-15-32(16-22-35)41(10,11)12/h13-29H,1-12H3/q+1.
What are the key properties of bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium?
bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium has a molecular weight of 658.01 g/mol, XLogP of 11.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium is sourced from PubChem (CID 87573350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).