[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

C39H26F6O5S3 — CID 139989848

IUPAC[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(F)c3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C39H26F6O5S3/c1-23-11-17-29(18-12-23)53(47,48)50-52(27-19-13-25(49-2)14-20-27,39-36(44)34(42)33(41)35(43)37(39)45)28-21-15-26(16-22-28)51-31-10-6-9-30(40)32(31)38(46)24-7-4-3-5-8-24/h3-22H,1-2H3
InChIKeyJMISZTXWPNNVLT-UHFFFAOYSA-N
MW784.82 g/mol
LogP10.82
Rot. Bonds11

About [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139989848) has the molecular formula C39H26F6O5S3 and a molecular weight of 784.82 g/mol. Its IUPAC name is [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139989848
Molecular FormulaC39H26F6O5S3
Molecular Weight784.82 g/mol
Exact Mass784.08
IUPAC Name[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(F)c3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C39H26F6O5S3/c1-23-11-17-29(18-12-23)53(47,48)50-52(27-19-13-25(49-2)14-20-27,39-36(44)34(42)33(41)35(43)37(39)45)28-21-15-26(16-22-28)51-31-10-6-9-30(40)32(31)38(46)24-7-4-3-5-8-24/h3-22H,1-2H3
InChIKeyJMISZTXWPNNVLT-UHFFFAOYSA-N
XLogP10.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.82
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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
(4-Fluorophenyl)-[2-[4-(4-fluorophenyl)sulfonylphenoxy]phenyl]methanone
CID 19809318
(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
[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
1-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 58203131
[5-Fluoro-2-[(4-methoxyphenyl)sulfonylmethyl]phenyl]-phenylmethanone
CID 58477563
[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
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58750873

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139989848) is [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(F)c3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is JMISZTXWPNNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6O5S3/c1-23-11-17-29(18-12-23)53(47,48)50-52(27-19-13-25(49-2)14-20-27,39-36(44)34(42)33(41)35(43)37(39)45)28-21-15-26(16-22-28)51-31-10-6-9-30(40)32(31)38(46)24-7-4-3-5-8-24/h3-22H,1-2H3.
What are the key properties of [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
[[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 784.82 g/mol, XLogP of 10.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139989848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).