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

C44H27BF24O3S — CID 139727378

IUPAC[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOC(=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.C12H15O3S/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;1-15-12(14)10-6-4-9(5-7-10)11(13)8-16(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1
InChIKeyALZMWWHNGGKADW-UHFFFAOYSA-N
MW1102.53 g/mol
LogP12.75
Rot. Bonds8

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

[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727378) has the molecular formula C44H27BF24O3S and a molecular weight of 1102.53 g/mol. Its IUPAC name is [2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727378
Molecular FormulaC44H27BF24O3S
Molecular Weight1102.53 g/mol
Exact Mass1102.14
IUPAC Name[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOC(=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.C12H15O3S/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;1-15-12(14)10-6-4-9(5-7-10)11(13)8-16(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1
InChIKeyALZMWWHNGGKADW-UHFFFAOYSA-N
XLogP12.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.53
LogP ≤ 512.75
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

(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
Methyl 4-[2,4,6-tris(2,3-difluorophenyl)-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
CID 168306580
Methyl 4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoate
CID 57895561
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 4-phenylbenzoate
CID 68234011
Tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanylmethyl]benzoate
CID 88436233
[(2R,3S,4S)-5-(acetyloxymethyl)-4-fluoro-3-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 89975722
Butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate
CID 90050204
Butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
CID 90050324
Butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
CID 90050331
Methyl 4-[4-[4-(4-methylphenyl)phenyl]phenyl]benzoate;phenyl-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]methanone
CID 91570271
Methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate
CID 130427980

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727378) is [2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is COC(=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-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ALZMWWHNGGKADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C12H15O3S/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;1-15-12(14)10-6-4-9(5-7-10)11(13)8-16(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1.
What are the key properties of [2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1102.53 g/mol, XLogP of 12.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).