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

C43H49F3O12S2 — CID 22057191

IUPACdiphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H45O9S.C7H5F3O3S/c1-34(2,3)43-30(37)22-40-25-20-28(41-23-31(38)44-35(4,5)6)33(29(21-25)42-24-32(39)45-36(7,8)9)46(26-16-12-10-13-17-26)27-18-14-11-15-19-27;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h10-21H,22-24H2,1-9H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyYNWMARPAJYBECW-UHFFFAOYSA-M
MW878.98 g/mol
LogP8.55
Rot. Bonds13

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

diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22057191) has the molecular formula C43H49F3O12S2 and a molecular weight of 878.98 g/mol. Its IUPAC name is diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namediphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22057191
Molecular FormulaC43H49F3O12S2
Molecular Weight878.98 g/mol
Exact Mass878.26
IUPAC Namediphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H45O9S.C7H5F3O3S/c1-34(2,3)43-30(37)22-40-25-20-28(41-23-31(38)44-35(4,5)6)33(29(21-25)42-24-32(39)45-36(7,8)9)46(26-16-12-10-13-17-26)27-18-14-11-15-19-27;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h10-21H,22-24H2,1-9H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyYNWMARPAJYBECW-UHFFFAOYSA-M
XLogP8.55
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.98
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22057191) is diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate is CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is YNWMARPAJYBECW-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45O9S.C7H5F3O3S/c1-34(2,3)43-30(37)22-40-25-20-28(41-23-31(38)44-35(4,5)6)33(29(21-25)42-24-32(39)45-36(7,8)9)46(26-16-12-10-13-17-26)27-18-14-11-15-19-27;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h10-21H,22-24H2,1-9H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate?
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 878.98 g/mol, XLogP of 8.55, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).