[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C38H13BF20OS2 — CID 153490171

IUPAC[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(=O)c1ccc(Sc2ccc([SH2+])cc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C14H12OS2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-10(15)11-2-6-13(7-3-11)17-14-8-4-12(16)5-9-14/h;2-9,16H,1H3/q-1;/p+1
InChIKeyBJPAWTJMYRKARE-UHFFFAOYSA-O
MW940.43 g/mol
LogP9.26
Rot. Bonds7

About [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 153490171) has the molecular formula C38H13BF20OS2 and a molecular weight of 940.43 g/mol. Its IUPAC name is [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID153490171
Molecular FormulaC38H13BF20OS2
Molecular Weight940.43 g/mol
Exact Mass940.02
IUPAC Name[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(=O)c1ccc(Sc2ccc([SH2+])cc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C14H12OS2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-10(15)11-2-6-13(7-3-11)17-14-8-4-12(16)5-9-14/h;2-9,16H,1H3/q-1;/p+1
InChIKeyBJPAWTJMYRKARE-UHFFFAOYSA-O
XLogP9.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.43
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
CID 142605531
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
(2-deuterio-4-phenylsulfanylphenyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 175965392
(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 159763192
1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone
CID 164898853
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
[5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform
CID 158121624

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 153490171) is [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(=O)c1ccc(Sc2ccc([SH2+])cc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is BJPAWTJMYRKARE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C14H12OS2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-10(15)11-2-6-13(7-3-11)17-14-8-4-12(16)5-9-14/h;2-9,16H,1H3/q-1;/p+1.
What are the key properties of [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 940.43 g/mol, XLogP of 9.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 153490171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).