benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene

C35H33F3O4S2 — CID 158736205

IUPACbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C22H23OS.C7H5F3.C6H6O3S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-7(9,10)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h4-17H,1-3H3;1-5H;1-5H,(H,7,8,9)/q+1;;/p-1
InChIKeyILSASVDRDIXWLM-UHFFFAOYSA-M
MW638.77 g/mol
LogP9.26
Rot. Bonds5

About benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene

benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene (PubChem CID 158736205) has the molecular formula C35H33F3O4S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene.

Molecular Properties

Compound Namebenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene
PubChem CID158736205
Molecular FormulaC35H33F3O4S2
Molecular Weight638.77 g/mol
Exact Mass638.18
IUPAC Namebenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C22H23OS.C7H5F3.C6H6O3S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-7(9,10)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h4-17H,1-3H3;1-5H;1-5H,(H,7,8,9)/q+1;;/p-1
InChIKeyILSASVDRDIXWLM-UHFFFAOYSA-M
XLogP9.26
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 59.26
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 benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene?
The IUPAC name of benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene (CID 158736205) is benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene.
What is the SMILES notation for benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene?
The canonical SMILES for benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene?
The InChIKey is ILSASVDRDIXWLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23OS.C7H5F3.C6H6O3S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-7(9,10)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h4-17H,1-3H3;1-5H;1-5H,(H,7,8,9)/q+1;;/p-1.
What are the key properties of benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene?
benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene has a molecular weight of 638.77 g/mol, XLogP of 9.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethylbenzene is sourced from PubChem (CID 158736205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).