[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

C33H24F9O2PS2 — CID 139989925

IUPAC[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccccc1Sc1ccc(-c2cc(OC)ccc2Sc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C33H23F3O2S2.F6P/c1-38-24-17-20-30(40-31-14-8-6-12-28(31)33(34,35)36)27(21-24)22-15-18-25(19-16-22)39-29-13-7-5-11-26(29)32(37)23-9-3-2-4-10-23;1-7(2,3,4,5)6/h2-21H,1H3;/q;-1/p+1
InChIKeyOCUGRISGGBMFLP-UHFFFAOYSA-O
MW718.64 g/mol
LogP13.01
Rot. Bonds8

About [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate

[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (PubChem CID 139989925) has the molecular formula C33H24F9O2PS2 and a molecular weight of 718.64 g/mol. Its IUPAC name is [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.

Molecular Properties

Compound Name[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
PubChem CID139989925
Molecular FormulaC33H24F9O2PS2
Molecular Weight718.64 g/mol
Exact Mass718.08
IUPAC Name[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccccc1Sc1ccc(-c2cc(OC)ccc2Sc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C33H23F3O2S2.F6P/c1-38-24-17-20-30(40-31-14-8-6-12-28(31)33(34,35)36)27(21-24)22-15-18-25(19-16-22)39-29-13-7-5-11-26(29)32(37)23-9-3-2-4-10-23;1-7(2,3,4,5)6/h2-21H,1H3;/q;-1/p+1
InChIKeyOCUGRISGGBMFLP-UHFFFAOYSA-O
XLogP13.01
TPSA30.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.64
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989955
[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139989888
1-(4-bromophenyl)sulfanyl-4-methoxy-2-(trifluoromethyl)benzene
CID 91877399
[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139748100
1,1,1,3,3,3-hexafluoro-2-[[4-[2-phenyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanylphenoxy]methyl]propan-2-ol
CID 165169516
4-(4-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 60926562
2-(4-chlorophenyl)-1-[2-(4-chlorophenyl)-4-methoxyphenyl]sulfanyl-4-methoxybenzene
CID 141399604
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
[[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-benzoylphenyl)-(4-methoxyphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-methylphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-phenylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-methoxyphenyl)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;tetrahexafluorophosphate
CID 162126913
phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
CID 135016547
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-bis(4-methoxyphenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;pentahexafluorophosphate
CID 159787366

Frequently Asked Questions

What is the IUPAC name of [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The IUPAC name of [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate (CID 139989925) is [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate.
What is the SMILES notation for [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The canonical SMILES for [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.[H]/[O+]=C(\c1ccccc1)c1ccccc1Sc1ccc(-c2cc(OC)ccc2Sc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
The InChIKey is OCUGRISGGBMFLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H23F3O2S2.F6P/c1-38-24-17-20-30(40-31-14-8-6-12-28(31)33(34,35)36)27(21-24)22-15-18-25(19-16-22)39-29-13-7-5-11-26(29)32(37)23-9-3-2-4-10-23;1-7(2,3,4,5)6/h2-21H,1H3;/q;-1/p+1.
What are the key properties of [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate?
[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate has a molecular weight of 718.64 g/mol, XLogP of 13.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate is sourced from PubChem (CID 139989925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).