diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium

C33H37O3S2+ — CID 87573467

IUPACdiphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(C(C)C)c1
InChIInChI=1S/C33H37O3S2/c1-23(2)26-21-31(24(3)4)33(32(22-26)25(5)6)38(34,35)36-27-17-19-30(20-18-27)37(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-25H,1-6H3/q+1
InChIKeyRSIFXSFLIWOZGL-UHFFFAOYSA-N
MW545.79 g/mol
LogP8.92
Rot. Bonds9

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

diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium (PubChem CID 87573467) has the molecular formula C33H37O3S2+ and a molecular weight of 545.79 g/mol. Its IUPAC name is diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium
PubChem CID87573467
Molecular FormulaC33H37O3S2+
Molecular Weight545.79 g/mol
Exact Mass545.22
IUPAC Namediphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(C(C)C)c1
InChIInChI=1S/C33H37O3S2/c1-23(2)26-21-31(24(3)4)33(32(22-26)25(5)6)38(34,35)36-27-17-19-30(20-18-27)37(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-25H,1-6H3/q+1
InChIKeyRSIFXSFLIWOZGL-UHFFFAOYSA-N
XLogP8.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 58.92
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 diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium?
The IUPAC name of diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium (CID 87573467) is diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(C(C)C)c1.
What is the InChIKey of diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium?
The InChIKey is RSIFXSFLIWOZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37O3S2/c1-23(2)26-21-31(24(3)4)33(32(22-26)25(5)6)38(34,35)36-27-17-19-30(20-18-27)37(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-25H,1-6H3/q+1.
What are the key properties of diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium?
diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium has a molecular weight of 545.79 g/mol, XLogP of 8.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]sulfanium is sourced from PubChem (CID 87573467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).