[2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H29BF24O3S — CID 139727576

IUPAC[2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCOC(=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.C13H17O3S/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;1-4-16-13(15)11-7-5-10(6-8-11)12(14)9-17(2)3/h1-12H;5-8H,4,9H2,1-3H3/q-1;+1
InChIKeyMKQSPTBULXNSCH-UHFFFAOYSA-N
MW1116.55 g/mol
LogP13.14
Rot. Bonds9

About [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

[2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727576) has the molecular formula C45H29BF24O3S and a molecular weight of 1116.55 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727576
Molecular FormulaC45H29BF24O3S
Molecular Weight1116.55 g/mol
Exact Mass1116.15
IUPAC Name[2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCOC(=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.C13H17O3S/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;1-4-16-13(15)11-7-5-10(6-8-11)12(14)9-17(2)3/h1-12H;5-8H,4,9H2,1-3H3/q-1;+1
InChIKeyMKQSPTBULXNSCH-UHFFFAOYSA-N
XLogP13.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.55
LogP ≤ 513.14
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

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CID 135013316
(9,10-Dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate
CID 135019776
(9,10-Dioxoanthracen-2-yl)methyl 2-[[3-(2,2,2-trifluoroethyl)phenyl]methylsulfanyl]acetate
CID 139213140
(R,E)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl 4-(trifluoromethyl)benzoate
CID 165413350
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate
CID 59445267
(2,2-Difluoro-2-tritylsulfonylethyl) naphthalene-2-carboxylate
CID 68234009
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 4-phenylbenzoate
CID 68234011
[Phenyl-[4-(trifluoromethyl)phenyl]methyl] 4-(2-fluoro-4-pentylphenyl)benzoate
CID 69726946
Bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate
CID 87967317
Tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanylmethyl]benzoate
CID 88436233
(1-Anthracen-9-yl-2,2,2-trifluoroethyl) 4-(4-pentylphenyl)benzoate
CID 88515486
[(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate
CID 88516573

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727576) is [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCOC(=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 [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is MKQSPTBULXNSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H17O3S/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;1-4-16-13(15)11-7-5-10(6-8-11)12(14)9-17(2)3/h1-12H;5-8H,4,9H2,1-3H3/q-1;+1.
What are the key properties of [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
[2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1116.55 g/mol, XLogP of 13.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).