[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate

C39H37F9O9S2 — CID 22057258

IUPAC[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H35O6S.C9H3F9O3S/c1-29(2,3)35-27(31)20-33-22-17-23(34-21-28(32)36-30(4,5)6)19-26(18-22)37(24-13-9-7-10-14-24)25-15-11-8-12-16-25;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h7-19H,20-21H2,1-6H3;1-2H,(H,19,20,21)/q+1;/p-1
InChIKeyIXRCHQAQGSJOPC-UHFFFAOYSA-M
MW884.83 g/mol
LogP9.87
Rot. Bonds10

About [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate

[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate (PubChem CID 22057258) has the molecular formula C39H37F9O9S2 and a molecular weight of 884.83 g/mol. Its IUPAC name is [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
PubChem CID22057258
Molecular FormulaC39H37F9O9S2
Molecular Weight884.83 g/mol
Exact Mass884.17
IUPAC Name[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H35O6S.C9H3F9O3S/c1-29(2,3)35-27(31)20-33-22-17-23(34-21-28(32)36-30(4,5)6)19-26(18-22)37(24-13-9-7-10-14-24)25-15-11-8-12-16-25;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h7-19H,20-21H2,1-6H3;1-2H,(H,19,20,21)/q+1;/p-1
InChIKeyIXRCHQAQGSJOPC-UHFFFAOYSA-M
XLogP9.87
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.83
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate (CID 22057258) is [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate is CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
The InChIKey is IXRCHQAQGSJOPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.C9H3F9O3S/c1-29(2,3)35-27(31)20-33-22-17-23(34-21-28(32)36-30(4,5)6)19-26(18-22)37(24-13-9-7-10-14-24)25-15-11-8-12-16-25;10-7(11,12)3-1-4(8(13,14)15)6(22(19,20)21)5(2-3)9(16,17)18/h7-19H,20-21H2,1-6H3;1-2H,(H,19,20,21)/q+1;/p-1.
What are the key properties of [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate?
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 884.83 g/mol, XLogP of 9.87, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).