dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H33BF24O3S — CID 139727640

IUPACdimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC[S+](C)CC(=O)c1ccc(C(=O)OC(C)(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.C15H21O3S/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(2,3)18-14(17)12-8-6-11(7-9-12)13(16)10-19(4)5/h1-12H;6-9H,10H2,1-5H3/q-1;+1
InChIKeyJHTPHMKAWCIVIF-UHFFFAOYSA-N
MW1144.61 g/mol
LogP13.92
Rot. Bonds8

About dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727640) has the molecular formula C47H33BF24O3S and a molecular weight of 1144.61 g/mol. Its IUPAC name is dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namedimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727640
Molecular FormulaC47H33BF24O3S
Molecular Weight1144.61 g/mol
Exact Mass1144.19
IUPAC Namedimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC[S+](C)CC(=O)c1ccc(C(=O)OC(C)(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.C15H21O3S/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(2,3)18-14(17)12-8-6-11(7-9-12)13(16)10-19(4)5/h1-12H;6-9H,10H2,1-5H3/q-1;+1
InChIKeyJHTPHMKAWCIVIF-UHFFFAOYSA-N
XLogP13.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.61
LogP ≤ 513.92
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
Tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanylmethyl]benzoate
CID 88436233
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
[(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate
CID 134233263
Dimethyl-[(4-propan-2-yloxycarbonylphenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727255
[2-(4-Methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727378
[2-(2-Methoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727499
(2-Methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727525
(4-Cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727574
[2-(4-Ethoxycarbonylphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727576

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727640) is dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[S+](C)CC(=O)c1ccc(C(=O)OC(C)(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-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is JHTPHMKAWCIVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H21O3S/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(2,3)18-14(17)12-8-6-11(7-9-12)13(16)10-19(4)5/h1-12H;6-9H,10H2,1-5H3/q-1;+1.
What are the key properties of dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1144.61 g/mol, XLogP of 13.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).