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

C37H31F15O5S2 — CID 22057104

IUPAC[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C26H31O2S.C11HF15O3S/c1-25(2,3)27-20-17-18-24(23(19-20)28-26(4,5)6)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h7-19H,1-6H3;(H,27,28,29)/q+1;/p-1
InChIKeySUEVQFDTBYSFLT-UHFFFAOYSA-M
MW904.75 g/mol
LogP12.82
Rot. Bonds6

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

[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 22057104) has the molecular formula C37H31F15O5S2 and a molecular weight of 904.75 g/mol. Its IUPAC name is [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID22057104
Molecular FormulaC37H31F15O5S2
Molecular Weight904.75 g/mol
Exact Mass904.14
IUPAC Name[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C26H31O2S.C11HF15O3S/c1-25(2,3)27-20-17-18-24(23(19-20)28-26(4,5)6)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h7-19H,1-6H3;(H,27,28,29)/q+1;/p-1
InChIKeySUEVQFDTBYSFLT-UHFFFAOYSA-M
XLogP12.82
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.75
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 22057104) is [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is SUEVQFDTBYSFLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31O2S.C11HF15O3S/c1-25(2,3)27-20-17-18-24(23(19-20)28-26(4,5)6)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h7-19H,1-6H3;(H,27,28,29)/q+1;/p-1.
What are the key properties of [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 904.75 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).