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

C37H24F12O5S3 — CID 139989844

IUPAC[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(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(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H24F12O5S3/c1-53-25-13-19-28(20-14-25)56(27-17-11-24(12-18-27)33(38,39)40,54-57(51,52)37(48,49)35(43,44)34(41,42)36(45,46)47)29-21-15-26(16-22-29)55-31-10-6-5-9-30(31)32(50)23-7-3-2-4-8-23/h2-22H,1H3
InChIKeyZXJDGQUBCXFENI-UHFFFAOYSA-N
MW872.77 g/mol
LogP12.06
Rot. Bonds13

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

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139989844) has the molecular formula C37H24F12O5S3 and a molecular weight of 872.77 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139989844
Molecular FormulaC37H24F12O5S3
Molecular Weight872.77 g/mol
Exact Mass872.06
IUPAC Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(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(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H24F12O5S3/c1-53-25-13-19-28(20-14-25)56(27-17-11-24(12-18-27)33(38,39)40,54-57(51,52)37(48,49)35(43,44)34(41,42)36(45,46)47)29-21-15-26(16-22-29)55-31-10-6-5-9-30(31)32(50)23-7-3-2-4-8-23/h2-22H,1H3
InChIKeyZXJDGQUBCXFENI-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-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(9-Oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23034972
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
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
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-(4-Methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone
CID 58690157

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139989844) is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(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(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZXJDGQUBCXFENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F12O5S3/c1-53-25-13-19-28(20-14-25)56(27-17-11-24(12-18-27)33(38,39)40,54-57(51,52)37(48,49)35(43,44)34(41,42)36(45,46)47)29-21-15-26(16-22-29)55-31-10-6-5-9-30(31)32(50)23-7-3-2-4-8-23/h2-22H,1H3.
What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(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-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139989844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).