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

C32H19ClF6O6S2 — CID 139989886

IUPAC[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
SMILESCOc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3ccc(F)c(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C32H19ClF6O6S2/c1-44-19-7-12-22(13-8-19)47(45-33(41,42)43,32-29(38)27(36)26(35)28(37)30(32)39)23-14-9-20(10-15-23)46-21-11-16-25(34)24(17-21)31(40)18-5-3-2-4-6-18/h2-17H,1H3
InChIKeyRCGIJMOGDNLDDO-UHFFFAOYSA-N
MW713.07 g/mol
LogP6.02
Rot. Bonds10

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

[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate (PubChem CID 139989886) has the molecular formula C32H19ClF6O6S2 and a molecular weight of 713.07 g/mol. Its IUPAC name is [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate.

Molecular Properties

Compound Name[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
PubChem CID139989886
Molecular FormulaC32H19ClF6O6S2
Molecular Weight713.07 g/mol
Exact Mass712.02
IUPAC Name[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
SMILESCOc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3ccc(F)c(C(=O)c4ccccc4)c3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C32H19ClF6O6S2/c1-44-19-7-12-22(13-8-19)47(45-33(41,42)43,32-29(38)27(36)26(35)28(37)30(32)39)23-14-9-20(10-15-23)46-21-11-16-25(34)24(17-21)31(40)18-5-3-2-4-6-18/h2-17H,1H3
InChIKeyRCGIJMOGDNLDDO-UHFFFAOYSA-N
XLogP6.02
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.07
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate
CID 139989936
[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone
CID 174960866
(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476
[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate
CID 140632972
[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139989888
[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139989920
[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)
CID 157235203
[(4-methoxyphenyl)-(4-methylphenyl)-phenyl-λ4-sulfanyl] perchlorate
CID 139628814
(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103693772
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
[6-chloro-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-phenylmethanone
CID 2137534

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] perchlorate?
The IUPAC name of [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate (CID 139989886) is [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate.
What is the SMILES notation for [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate?
The canonical SMILES for [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate is COc1ccc(S(O[Cl+3]([O-])([O-])[O-])(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] perchlorate?
The InChIKey is RCGIJMOGDNLDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19ClF6O6S2/c1-44-19-7-12-22(13-8-19)47(45-33(41,42)43,32-29(38)27(36)26(35)28(37)30(32)39)23-14-9-20(10-15-23)46-21-11-16-25(34)24(17-21)31(40)18-5-3-2-4-6-18/h2-17H,1H3.
What are the key properties of [[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate?
[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate has a molecular weight of 713.07 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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] perchlorate is sourced from PubChem (CID 139989886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).