[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C22H21F3O4S4 — CID 178004081

IUPAC[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2cccc(SC)c2)c2cccc(SC)c2)cc1
InChIInChI=1S/C22H21F3O4S4/c1-28-16-10-12-19(13-11-16)32(29-33(26,27)22(23,24)25,20-8-4-6-17(14-20)30-2)21-9-5-7-18(15-21)31-3/h4-15H,1-3H3
InChIKeyBNTJKFAWBXMACP-UHFFFAOYSA-N
MW534.67 g/mol
LogP7.20
Rot. Bonds8

About [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 178004081) has the molecular formula C22H21F3O4S4 and a molecular weight of 534.67 g/mol. Its IUPAC name is [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID178004081
Molecular FormulaC22H21F3O4S4
Molecular Weight534.67 g/mol
Exact Mass534.03
IUPAC Name[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2cccc(SC)c2)c2cccc(SC)c2)cc1
InChIInChI=1S/C22H21F3O4S4/c1-28-16-10-12-19(13-11-16)32(29-33(26,27)22(23,24)25,20-8-4-6-17(14-20)30-2)21-9-5-7-18(15-21)31-3/h4-15H,1-3H3
InChIKeyBNTJKFAWBXMACP-UHFFFAOYSA-N
XLogP7.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
4-methoxy-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 836468
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 171802848
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
[(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 140900194
[bis(4-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 140512560
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846

Frequently Asked Questions

What is the IUPAC name of [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 178004081) is [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2cccc(SC)c2)c2cccc(SC)c2)cc1.
What is the InChIKey of [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is BNTJKFAWBXMACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O4S4/c1-28-16-10-12-19(13-11-16)32(29-33(26,27)22(23,24)25,20-8-4-6-17(14-20)30-2)21-9-5-7-18(15-21)31-3/h4-15H,1-3H3.
What are the key properties of [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 534.67 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 178004081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).