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

C45H31BF24O2S — CID 139727508

IUPACdimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCOc1ccc(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.C13H19O2S/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;1-4-9-15-12-7-5-11(6-8-12)13(14)10-16(2)3/h1-12H;5-8H,4,9-10H2,1-3H3/q-1;+1
InChIKeyLNZZNHDFJAHRRB-UHFFFAOYSA-N
MW1102.57 g/mol
LogP13.75
Rot. Bonds10

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

dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727508) has the molecular formula C45H31BF24O2S and a molecular weight of 1102.57 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namedimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727508
Molecular FormulaC45H31BF24O2S
Molecular Weight1102.57 g/mol
Exact Mass1102.18
IUPAC Namedimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCOc1ccc(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.C13H19O2S/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;1-4-9-15-12-7-5-11(6-8-12)13(14)10-16(2)3/h1-12H;5-8H,4,9-10H2,1-3H3/q-1;+1
InChIKeyLNZZNHDFJAHRRB-UHFFFAOYSA-N
XLogP13.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.57
LogP ≤ 513.75
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)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one
CID 5467689
1-[4-[(4-Fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 2801383
1-(4-Ethoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone
CID 146161574
1-(4-Phenoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone
CID 146161575
(2S)-1-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethylsulfanyl)ethanone
CID 162416268
Methanone, [4-(phenylmethoxy)phenyl][4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]-
CID 10864258
Bis[4-[4-(4-fluorobenzoyl)phenoxy]phenyl]methanone
CID 14122281
1,1-Bis[4-(4-acetylphenoxy)phenyl]-1-phenyl-2,2,2-trifluoroethane
CID 15219184
1-[4-[5-(4,4,5,5,5-Pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one
CID 18976516
3-[1-[4-[3-[4-(2,2,3,3,3-Pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
CID 19382484
3-(4-Phenyl-1-{4-[3-(4-trifluoroacetylphenoxy)propoxy]phenyl}butylthio)propionic acid
CID 19382503
3-[1-[4-[3-[2-Fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
CID 19382507

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727508) is dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCOc1ccc(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-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is LNZZNHDFJAHRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H19O2S/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;1-4-9-15-12-7-5-11(6-8-12)13(14)10-16(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-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1102.57 g/mol, XLogP of 13.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-oxo-2-(4-propoxyphenyl)ethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).