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

C39H26F6O5S3 — CID 139989854

IUPAC[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccc(F)c(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C39H26F6O5S3/c1-23-8-15-30(16-9-23)53(47,48)50-52(28-17-10-25(49-2)11-18-28,39-36(44)34(42)33(41)35(43)37(39)45)29-19-12-26(13-20-29)51-27-14-21-32(40)31(22-27)38(46)24-6-4-3-5-7-24/h3-22H,1-2H3
InChIKeyKGIIASYJAFQQKT-UHFFFAOYSA-N
MW784.82 g/mol
LogP10.82
Rot. Bonds11

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

[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139989854) has the molecular formula C39H26F6O5S3 and a molecular weight of 784.82 g/mol. Its IUPAC name is [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139989854
Molecular FormulaC39H26F6O5S3
Molecular Weight784.82 g/mol
Exact Mass784.08
IUPAC Name[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccc(F)c(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C39H26F6O5S3/c1-23-8-15-30(16-9-23)53(47,48)50-52(28-17-10-25(49-2)11-18-28,39-36(44)34(42)33(41)35(43)37(39)45)29-19-12-26(13-20-29)51-27-14-21-32(40)31(22-27)38(46)24-6-4-3-5-7-24/h3-22H,1-2H3
InChIKeyKGIIASYJAFQQKT-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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Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139989854) is [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccc(F)c(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is KGIIASYJAFQQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6O5S3/c1-23-8-15-30(16-9-23)53(47,48)50-52(28-17-10-25(49-2)11-18-28,39-36(44)34(42)33(41)35(43)37(39)45)29-19-12-26(13-20-29)51-27-14-21-32(40)31(22-27)38(46)24-6-4-3-5-7-24/h3-22H,1-2H3.
What are the key properties of [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
[[4-(3-benzoyl-4-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-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139989854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).