[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C28H19F9O4S4 — CID 87435700

IUPAC[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(=O)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)s2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H19OS3.C4HF9O3S/c1-18(25)19-12-14-20(15-13-19)26-23-16-17-24(27-23)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-17H,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyDDHPVOUXRQDIFV-UHFFFAOYSA-M
MW718.71 g/mol
LogP9.15
Rot. Bonds9

About [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87435700) has the molecular formula C28H19F9O4S4 and a molecular weight of 718.71 g/mol. Its IUPAC name is [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87435700
Molecular FormulaC28H19F9O4S4
Molecular Weight718.71 g/mol
Exact Mass718.00
IUPAC Name[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(=O)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)s2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H19OS3.C4HF9O3S/c1-18(25)19-12-14-20(15-13-19)26-23-16-17-24(27-23)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-17H,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyDDHPVOUXRQDIFV-UHFFFAOYSA-M
XLogP9.15
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.71
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159479771
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
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
diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 86596252
[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
bis(4-chlorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23133095
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
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid;bis(triphenylsulfanium)
CID 173117711
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
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999
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 [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87435700) is [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(=O)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)s2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is DDHPVOUXRQDIFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19OS3.C4HF9O3S/c1-18(25)19-12-14-20(15-13-19)26-23-16-17-24(27-23)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-17H,1H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 718.71 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87435700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).