methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H27BF24OS2 — CID 139727950

IUPACmethyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC[S+](CC(=O)c1ccccc1)c1ccccc1S.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C15H14OS2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-18(15-10-6-5-9-14(15)17)11-13(16)12-7-3-2-4-8-12/h1-12H;2-10H,11H2,1H3/q-1;/p+1
InChIKeyHLXUXXHOWNMYAQ-UHFFFAOYSA-O
MW1138.63 g/mol
LogP14.68
Rot. Bonds8

About methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727950) has the molecular formula C47H27BF24OS2 and a molecular weight of 1138.63 g/mol. Its IUPAC name is methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namemethyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727950
Molecular FormulaC47H27BF24OS2
Molecular Weight1138.63 g/mol
Exact Mass1138.12
IUPAC Namemethyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC[S+](CC(=O)c1ccccc1)c1ccccc1S.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C15H14OS2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-18(15-10-6-5-9-14(15)17)11-13(16)12-7-3-2-4-8-12/h1-12H;2-10H,11H2,1H3/q-1;/p+1
InChIKeyHLXUXXHOWNMYAQ-UHFFFAOYSA-O
XLogP14.68
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.63
LogP ≤ 514.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728041
dibutyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727840
bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728084
dioctadecyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728076
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727820
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
1-phenyl-2-(8-sulfanylquinolin-1-ium-1-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741620
2-(4-benzoylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732529
2-(4-hydroxypyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731549
azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728004
[2-(2-bromophenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728107

Frequently Asked Questions

What is the IUPAC name of methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727950) is methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[S+](CC(=O)c1ccccc1)c1ccccc1S.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is HLXUXXHOWNMYAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C15H14OS2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-18(15-10-6-5-9-14(15)17)11-13(16)12-7-3-2-4-8-12/h1-12H;2-10H,11H2,1H3/q-1;/p+1.
What are the key properties of methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1138.63 g/mol, XLogP of 14.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).