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

C35H31F9O6S2 — CID 22057508

IUPAC[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H29O3S.C9H3F9O3S/c1-19-16-21(28-18-24(27)29-26(3,4)5)17-20(2)25(19)30(22-12-8-6-9-13-22)23-14-10-7-11-15-23;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h6-17H,18H2,1-5H3;1-2H,(H,19,20,21)/q+1;/p-1
InChIKeyDTDOXKQKVQULNZ-UHFFFAOYSA-M
MW782.74 g/mol
LogP9.77
Rot. Bonds7

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

[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate (PubChem CID 22057508) has the molecular formula C35H31F9O6S2 and a molecular weight of 782.74 g/mol. Its IUPAC name is [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
PubChem CID22057508
Molecular FormulaC35H31F9O6S2
Molecular Weight782.74 g/mol
Exact Mass782.14
IUPAC Name[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H29O3S.C9H3F9O3S/c1-19-16-21(28-18-24(27)29-26(3,4)5)17-20(2)25(19)30(22-12-8-6-9-13-22)23-14-10-7-11-15-23;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h6-17H,18H2,1-5H3;1-2H,(H,19,20,21)/q+1;/p-1
InChIKeyDTDOXKQKVQULNZ-UHFFFAOYSA-M
XLogP9.77
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.74
LogP ≤ 59.77
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 [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate (CID 22057508) is [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate is Cc1cc(OCC(=O)OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The InChIKey is DTDOXKQKVQULNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.C9H3F9O3S/c1-19-16-21(28-18-24(27)29-26(3,4)5)17-20(2)25(19)30(22-12-8-6-9-13-22)23-14-10-7-11-15-23;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h6-17H,18H2,1-5H3;1-2H,(H,19,20,21)/q+1;/p-1.
What are the key properties of [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 782.74 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).