sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium

C35H32F6O9S4 — CID 157351843

IUPACsulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.O=S(=O)([O-])c1ccccc1C(F)(F)F.[SH3+]
InChIInChI=1S/C21H21O3S.2C7H5F3O3S.H2S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;2*8-7(9,10)5-3-1-2-4-6(5)14(11,12)13;/h4-15H,1-3H3;2*1-4H,(H,11,12,13);1H2/q+1;;;/p-1
InChIKeyBHPXQNLZCMGYKL-UHFFFAOYSA-M
MW838.89 g/mol
LogP7.22
Rot. Bonds8

About sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium

sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium (PubChem CID 157351843) has the molecular formula C35H32F6O9S4 and a molecular weight of 838.89 g/mol. Its IUPAC name is sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Namesulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
PubChem CID157351843
Molecular FormulaC35H32F6O9S4
Molecular Weight838.89 g/mol
Exact Mass838.08
IUPAC Namesulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.O=S(=O)([O-])c1ccccc1C(F)(F)F.[SH3+]
InChIInChI=1S/C21H21O3S.2C7H5F3O3S.H2S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;2*8-7(9,10)5-3-1-2-4-6(5)14(11,12)13;/h4-15H,1-3H3;2*1-4H,(H,11,12,13);1H2/q+1;;;/p-1
InChIKeyBHPXQNLZCMGYKL-UHFFFAOYSA-M
XLogP7.22
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.89
LogP ≤ 57.22
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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Related Compounds

bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87572956
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium
CID 23084989
diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22593435
4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium
CID 159415805
N-[2-(2-fluorophenyl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 110445897

Frequently Asked Questions

What is the IUPAC name of sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium?
The IUPAC name of sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium (CID 157351843) is sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium.
What is the SMILES notation for sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium?
The canonical SMILES for sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium is COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.O=S(=O)([O-])c1ccccc1C(F)(F)F.[SH3+].
What is the InChIKey of sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium?
The InChIKey is BHPXQNLZCMGYKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21O3S.2C7H5F3O3S.H2S/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;2*8-7(9,10)5-3-1-2-4-6(5)14(11,12)13;/h4-15H,1-3H3;2*1-4H,(H,11,12,13);1H2/q+1;;;/p-1.
What are the key properties of sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium?
sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium has a molecular weight of 838.89 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 157351843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).