(4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C48H35BF24O2S — CID 139727574

IUPAC(4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC[S+](C)Cc1ccc(C(=O)OC2CCCCC2)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.C16H23O2S/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;1-19(2)12-13-8-10-14(11-9-13)16(17)18-15-6-4-3-5-7-15/h1-12H;8-11,15H,3-7,12H2,1-2H3/q-1;+1
InChIKeyDZYKHCWSGFVGQU-UHFFFAOYSA-N
MW1142.64 g/mol
LogP14.77
Rot. Bonds8

About (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727574) has the molecular formula C48H35BF24O2S and a molecular weight of 1142.64 g/mol. Its IUPAC name is (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727574
Molecular FormulaC48H35BF24O2S
Molecular Weight1142.64 g/mol
Exact Mass1142.21
IUPAC Name(4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC[S+](C)Cc1ccc(C(=O)OC2CCCCC2)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.C16H23O2S/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;1-19(2)12-13-8-10-14(11-9-13)16(17)18-15-6-4-3-5-7-15/h1-12H;8-11,15H,3-7,12H2,1-2H3/q-1;+1
InChIKeyDZYKHCWSGFVGQU-UHFFFAOYSA-N
XLogP14.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.64
LogP ≤ 514.77
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

(9,10-Dioxoanthracen-2-yl)methyl 2-[[3-(1,1,1-trifluoropropan-2-yl)phenyl]methylsulfanyl]acetate
CID 135019776
(R,E)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl 4-(trifluoromethyl)benzoate
CID 165413350
[2-[4-(2-Fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate
CID 20607885
[(1S,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate
CID 57879915
[4-[4-(4-Ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-pentylphenyl)benzoate
CID 58453665
[4-(2,3-Difluoro-4-pentylphenyl)cyclohexyl] 4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzoate
CID 58453713
[(1R,2R)-2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate
CID 59046670
[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-heptylcyclohexyl)benzoate
CID 88515477

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727574) is (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[S+](C)Cc1ccc(C(=O)OC2CCCCC2)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 (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is DZYKHCWSGFVGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H23O2S/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;1-19(2)12-13-8-10-14(11-9-13)16(17)18-15-6-4-3-5-7-15/h1-12H;8-11,15H,3-7,12H2,1-2H3/q-1;+1.
What are the key properties of (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1142.64 g/mol, XLogP of 14.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyloxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).