(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate

C26H22F3O4S2+ — CID 158808979

IUPAC(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C19H17OS.C7H5F3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-7(9,10)13-14(11,12)6-4-2-1-3-5-6/h2-15H,1H3;1-5H/q+1;
InChIKeyIUKYZCSWFVYZGC-UHFFFAOYSA-N
MW519.59 g/mol
LogP6.70
Rot. Bonds6

About (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate

(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate (PubChem CID 158808979) has the molecular formula C26H22F3O4S2+ and a molecular weight of 519.59 g/mol. Its IUPAC name is (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
PubChem CID158808979
Molecular FormulaC26H22F3O4S2+
Molecular Weight519.59 g/mol
Exact Mass519.09
IUPAC Name(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C19H17OS.C7H5F3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-7(9,10)13-14(11,12)6-4-2-1-3-5-6/h2-15H,1H3;1-5H/q+1;
InChIKeyIUKYZCSWFVYZGC-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 56.70
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_1', 'substructure': 'N/A'}

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Related Compounds

methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
trityl 4-methoxybenzenesulfonate
CID 139948091
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
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis((4-methoxyphenyl)-diphenylsulfanium)
CID 173331709
triethylazanium;trifluoromethyl benzenesulfonate
CID 157198377
sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
CID 157351843
bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid
CID 87320577
4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium
CID 159415805
[bis(4-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate?
The IUPAC name of (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate (CID 158808979) is (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate?
The canonical SMILES for (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate is COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(OC(F)(F)F)c1ccccc1.
What is the InChIKey of (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate?
The InChIKey is IUKYZCSWFVYZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17OS.C7H5F3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-7(9,10)13-14(11,12)6-4-2-1-3-5-6/h2-15H,1H3;1-5H/q+1;.
What are the key properties of (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate?
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate has a molecular weight of 519.59 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate is sourced from PubChem (CID 158808979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).