[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C37H24F12O5S3 — CID 139989853

IUPAC[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C37H24F12O5S3/c1-53-25-14-18-28(19-15-25)56(31-13-6-5-12-30(31)33(38,39)40,54-57(51,52)37(48,49)35(43,44)34(41,42)36(45,46)47)29-20-16-26(17-21-29)55-27-11-7-10-24(22-27)32(50)23-8-3-2-4-9-23/h2-22H,1H3
InChIKeyGEMKLFZSLMZWIK-UHFFFAOYSA-N
MW872.77 g/mol
LogP12.06
Rot. Bonds13

About [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139989853) has the molecular formula C37H24F12O5S3 and a molecular weight of 872.77 g/mol. Its IUPAC name is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139989853
Molecular FormulaC37H24F12O5S3
Molecular Weight872.77 g/mol
Exact Mass872.06
IUPAC Name[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C37H24F12O5S3/c1-53-25-14-18-28(19-15-25)56(31-13-6-5-12-30(31)33(38,39)40,54-57(51,52)37(48,49)35(43,44)34(41,42)36(45,46)47)29-20-16-26(17-21-29)55-27-11-7-10-24(22-27)32(50)23-8-3-2-4-9-23/h2-22H,1H3
InChIKeyGEMKLFZSLMZWIK-UHFFFAOYSA-N
XLogP12.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.77
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

1-[4-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168271698
3-[(4-Methoxyphenyl)sulfonyl]-1,3-diphenylpropan-1-one
CID 3253529
4,4-Bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061404
2-(Benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone
CID 163366181
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034914
(9-Oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23034972
Diphenyl(xanthene-9-one-2-yl)sulfonium trifluoromethanesulfonate
CID 23035018
Bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23054138
3,5-Bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23054141
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23054231
4-Tert-butoxyphenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149382
(4-Methacryloyloxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149408

Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139989853) is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is GEMKLFZSLMZWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F12O5S3/c1-53-25-14-18-28(19-15-25)56(31-13-6-5-12-30(31)33(38,39)40,54-57(51,52)37(48,49)35(43,44)34(41,42)36(45,46)47)29-20-16-26(17-21-29)55-27-11-7-10-24(22-27)32(50)23-8-3-2-4-9-23/h2-22H,1H3.
What are the key properties of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 872.77 g/mol, XLogP of 12.06, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139989853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).