[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C35H23F9O4S3 — CID 159479771

IUPAC[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H23OS2.C4HF9O3S/c32-31(24-10-4-1-5-11-24)25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-12-6-2-7-13-28)29-14-8-3-9-15-29;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-23H;(H,14,15,16)/q+1;/p-1
InChIKeyLWVVFWXYTAFMKU-UHFFFAOYSA-M
MW774.75 g/mol
LogP10.12
Rot. Bonds10

About [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159479771) has the molecular formula C35H23F9O4S3 and a molecular weight of 774.75 g/mol. Its IUPAC name is [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID159479771
Molecular FormulaC35H23F9O4S3
Molecular Weight774.75 g/mol
Exact Mass774.06
IUPAC Name[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H23OS2.C4HF9O3S/c32-31(24-10-4-1-5-11-24)25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-12-6-2-7-13-28)29-14-8-3-9-15-29;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-23H;(H,14,15,16)/q+1;/p-1
InChIKeyLWVVFWXYTAFMKU-UHFFFAOYSA-M
XLogP10.12
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.75
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87435700
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
CID 22023924
[4-[4-(2-iodophenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173141219
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
CID 139748090
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
bis(4-fluorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23132932
bis(4-chlorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23133095
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999
diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87706394
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
CID 22023915
[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173141164
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159479771) is [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LWVVFWXYTAFMKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H23OS2.C4HF9O3S/c32-31(24-10-4-1-5-11-24)25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-12-6-2-7-13-28)29-14-8-3-9-15-29;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-23H;(H,14,15,16)/q+1;/p-1.
What are the key properties of [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 774.75 g/mol, XLogP of 10.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159479771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).