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

C43H27BF24O2S — CID 139727722

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOc1cccc(C(=O)C[S+](C)C)c1.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.C11H15O2S/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;1-13-10-6-4-5-9(7-10)11(12)8-14(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1
InChIKeyQRRKTKRZAVDQPB-UHFFFAOYSA-N
MW1074.52 g/mol
LogP12.97
Rot. Bonds8

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

[2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727722) has the molecular formula C43H27BF24O2S and a molecular weight of 1074.52 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727722
Molecular FormulaC43H27BF24O2S
Molecular Weight1074.52 g/mol
Exact Mass1074.14
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOc1cccc(C(=O)C[S+](C)C)c1.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.C11H15O2S/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;1-13-10-6-4-5-9(7-10)11(12)8-14(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1
InChIKeyQRRKTKRZAVDQPB-UHFFFAOYSA-N
XLogP12.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.52
LogP ≤ 512.97
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(E)-2,2-difluoro-4-(3-methoxyphenyl)-1,4-diphenylbut-3-en-1-one
CID 141520739
(2S,3R)-3-(3-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfanyl)pentan-1-one
CID 138978968
1-[4-[4-Acetyl-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone;4-methoxy-1-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)benzene
CID 53766427
[2-(2-Fluoro-3-methoxyphenyl)-2,3-dihydrothiophen-5-yl]-(3-methoxyphenyl)methanone
CID 66584971
(3-Methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone
CID 66585070
(4-Fluoro-3-methoxyphenyl)-[2-(3-methoxyphenyl)-2,3-dihydrothiophen-5-yl]methanone
CID 66585085
[2-(4-Fluoro-3-methoxyphenyl)-2,3-dihydrothiophen-5-yl]-(3-methoxyphenyl)methanone
CID 66585092
1-(3-Methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone
CID 122399701
[2-(4-Methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727378
Dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727417
[2-(2-Methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727499
Dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727508

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727722) is [2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is COc1cccc(C(=O)C[S+](C)C)c1.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-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QRRKTKRZAVDQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C11H15O2S/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;1-13-10-6-4-5-9(7-10)11(12)8-14(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
[2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1074.52 g/mol, XLogP of 12.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).