[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate

C33H23F5O5S3 — CID 139989822

IUPAC[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C33H23F5O5S3/c1-42-22-11-15-25(16-12-22)46(43-45(2,40)41,33-30(37)28(35)27(34)29(36)31(33)38)26-17-13-23(14-18-26)44-24-10-6-9-21(19-24)32(39)20-7-4-3-5-8-20/h3-19H,1-2H3
InChIKeyRBRFPQOLDGBCSX-UHFFFAOYSA-N
MW690.73 g/mol
LogP8.95
Rot. Bonds10

About [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate

[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate (PubChem CID 139989822) has the molecular formula C33H23F5O5S3 and a molecular weight of 690.73 g/mol. Its IUPAC name is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate
PubChem CID139989822
Molecular FormulaC33H23F5O5S3
Molecular Weight690.73 g/mol
Exact Mass690.06
IUPAC Name[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C33H23F5O5S3/c1-42-22-11-15-25(16-12-22)46(43-45(2,40)41,33-30(37)28(35)27(34)29(36)31(33)38)26-17-13-23(14-18-26)44-24-10-6-9-21(19-24)32(39)20-7-4-3-5-8-20/h3-19H,1-2H3
InChIKeyRBRFPQOLDGBCSX-UHFFFAOYSA-N
XLogP8.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 58.95
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'}

Analyze [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate with MolForge

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Related Compounds

1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
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
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
[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

Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate (CID 139989822) is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate is COc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate?
The InChIKey is RBRFPQOLDGBCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F5O5S3/c1-42-22-11-15-25(16-12-22)46(43-45(2,40)41,33-30(37)28(35)27(34)29(36)31(33)38)26-17-13-23(14-18-26)44-24-10-6-9-21(19-24)32(39)20-7-4-3-5-8-20/h3-19H,1-2H3.
What are the key properties of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate?
[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate has a molecular weight of 690.73 g/mol, XLogP of 8.95, 10 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)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 139989822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).