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

C32H30F6O4S2 — CID 22057214

IUPAC2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H27OS.C8H4F6O3S/c1-18-16-20(25-24(3,4)5)17-19(2)23(18)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h6-17H,1-5H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyLQULSBDFNKULFS-UHFFFAOYSA-M
MW656.71 g/mol
LogP9.20
Rot. Bonds5

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

2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (PubChem CID 22057214) has the molecular formula C32H30F6O4S2 and a molecular weight of 656.71 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
PubChem CID22057214
Molecular FormulaC32H30F6O4S2
Molecular Weight656.71 g/mol
Exact Mass656.15
IUPAC Name2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H27OS.C8H4F6O3S/c1-18-16-20(25-24(3,4)5)17-19(2)23(18)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h6-17H,1-5H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyLQULSBDFNKULFS-UHFFFAOYSA-M
XLogP9.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The IUPAC name of 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (CID 22057214) is 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is Cc1cc(OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The InChIKey is LQULSBDFNKULFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27OS.C8H4F6O3S/c1-18-16-20(25-24(3,4)5)17-19(2)23(18)26(21-12-8-6-9-13-21)22-14-10-7-11-15-22;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h6-17H,1-5H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium has a molecular weight of 656.71 g/mol, XLogP of 9.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 22057214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).