diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate

C39H41F9O6S2 — CID 22057310

IUPACdiphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H39O3S.C9H3F9O3S/c1-28(2,3)31-22-20-25(32-29(4,5)6)27(26(21-22)33-30(7,8)9)34(23-16-12-10-13-17-23)24-18-14-11-15-19-24;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h10-21H,1-9H3;1-2H,(H,19,20,21)/q+1;/p-1
InChIKeyYODACVXQSNRSNE-UHFFFAOYSA-M
MW840.87 g/mol
LogP11.96
Rot. Bonds7

About diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate

diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate (PubChem CID 22057310) has the molecular formula C39H41F9O6S2 and a molecular weight of 840.87 g/mol. Its IUPAC name is diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namediphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
PubChem CID22057310
Molecular FormulaC39H41F9O6S2
Molecular Weight840.87 g/mol
Exact Mass840.22
IUPAC Namediphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H39O3S.C9H3F9O3S/c1-28(2,3)31-22-20-25(32-29(4,5)6)27(26(21-22)33-30(7,8)9)34(23-16-12-10-13-17-23)24-18-14-11-15-19-24;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h10-21H,1-9H3;1-2H,(H,19,20,21)/q+1;/p-1
InChIKeyYODACVXQSNRSNE-UHFFFAOYSA-M
XLogP11.96
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 511.96
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate (CID 22057310) is diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate is CC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The InChIKey is YODACVXQSNRSNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39O3S.C9H3F9O3S/c1-28(2,3)31-22-20-25(32-29(4,5)6)27(26(21-22)33-30(7,8)9)34(23-16-12-10-13-17-23)24-18-14-11-15-19-24;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h10-21H,1-9H3;1-2H,(H,19,20,21)/q+1;/p-1.
What are the key properties of diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 840.87 g/mol, XLogP of 11.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).