dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C46H31BF24O3S — CID 139727879

IUPACdimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCOC(=O)c1ccc(C(=O)C[S+](C)C)cc1.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.C14H19O3S/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;1-4-9-17-14(16)12-7-5-11(6-8-12)13(15)10-18(2)3/h1-12H;5-8H,4,9-10H2,1-3H3/q-1;+1
InChIKeyCTBVJKSNWNCRKC-UHFFFAOYSA-N
MW1130.58 g/mol
LogP13.53
Rot. Bonds10

About dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727879) has the molecular formula C46H31BF24O3S and a molecular weight of 1130.58 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namedimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727879
Molecular FormulaC46H31BF24O3S
Molecular Weight1130.58 g/mol
Exact Mass1130.17
IUPAC Namedimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCOC(=O)c1ccc(C(=O)C[S+](C)C)cc1.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.C14H19O3S/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;1-4-9-17-14(16)12-7-5-11(6-8-12)13(15)10-18(2)3/h1-12H;5-8H,4,9-10H2,1-3H3/q-1;+1
InChIKeyCTBVJKSNWNCRKC-UHFFFAOYSA-N
XLogP13.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.58
LogP ≤ 513.53
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

propyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731478
dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728047
dioctadecyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728076
ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735729
dibutyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727840
[2-(2-bromophenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728107
methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727950
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium
CID 139727410
(2-acetyl-4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727974
(4-ethylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727479
bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728084

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727879) is dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCOC(=O)c1ccc(C(=O)C[S+](C)C)cc1.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 dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is CTBVJKSNWNCRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H19O3S/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;1-4-9-17-14(16)12-7-5-11(6-8-12)13(15)10-18(2)3/h1-12H;5-8H,4,9-10H2,1-3H3/q-1;+1.
What are the key properties of dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1130.58 g/mol, XLogP of 13.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-oxo-2-(4-propoxycarbonylphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).