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

C43H27BF24O2S — CID 139727525

IUPAC(2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOC(=O)c1ccccc1C[S+](C)C.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;1-13-11(12)10-7-5-4-6-9(10)8-14(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1
InChIKeyHVQLAFRLJHCKJF-UHFFFAOYSA-N
MW1074.52 g/mol
LogP13.07
Rot. Bonds7

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

(2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727525) has the molecular formula C43H27BF24O2S and a molecular weight of 1074.52 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727525
Molecular FormulaC43H27BF24O2S
Molecular Weight1074.52 g/mol
Exact Mass1074.14
IUPAC Name(2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOC(=O)c1ccccc1C[S+](C)C.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;1-13-11(12)10-7-5-4-6-9(10)8-14(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1
InChIKeyHVQLAFRLJHCKJF-UHFFFAOYSA-N
XLogP13.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.52
LogP ≤ 513.07
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

Methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 53473645
Methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate
CID 134952969
Methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate
CID 162399378
Methyl 4-[2,4,6-tris(2,3-difluorophenyl)-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
CID 168306580
methyl (Z)-2-(5-((4-fluorophenyl)thio)-1-phenylpent-1-en-2-yl)-3-methylbenzoate
CID 171989901
Methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate
CID 54412677
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] anthracene-9-carboxylate
CID 88900539
Butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
CID 90050324
methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate
CID 90330869
methyl 4-[(Z)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate
CID 90330870
methyl 4-[(E)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate
CID 90331114
methyl 4-[(Z)-4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pent-4-enyl]sulfanylbenzoate
CID 90331117

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727525) is (2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is COC(=O)c1ccccc1C[S+](C)C.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-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is HVQLAFRLJHCKJF-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;1-13-11(12)10-7-5-4-6-9(10)8-14(2)3/h1-12H;4-7H,8H2,1-3H3/q-1;+1.
What are the key properties of (2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1074.52 g/mol, XLogP of 13.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).