bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate

C44H24F6O6S2+2 — CID 163509632

IUPACbis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1)Oc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C44H24F6O6S2/c45-43(46,47)25-9-19-37-33(23-25)41(53)31-5-1-3-7-35(31)57(37)29-15-11-27(12-16-29)55-39(51)21-22-40(52)56-28-13-17-30(18-14-28)58-36-8-4-2-6-32(36)42(54)34-24-26(44(48,49)50)10-20-38(34)58/h1-24H/q+2/b22-21+
InChIKeyDBPFNBUGKOGMCR-QURGRASLSA-N
MW826.79 g/mol
LogP11.60
Rot. Bonds6

About bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate

bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate (PubChem CID 163509632) has the molecular formula C44H24F6O6S2+2 and a molecular weight of 826.79 g/mol. Its IUPAC name is bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate
PubChem CID163509632
Molecular FormulaC44H24F6O6S2+2
Molecular Weight826.79 g/mol
Exact Mass826.09
IUPAC Namebis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1)Oc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C44H24F6O6S2/c45-43(46,47)25-9-19-37-33(23-25)41(53)31-5-1-3-7-35(31)57(37)29-15-11-27(12-16-29)55-39(51)21-22-40(52)56-28-13-17-30(18-14-28)58-36-8-4-2-6-32(36)42(54)34-24-26(44(48,49)50)10-20-38(34)58/h1-24H/q+2/b22-21+
InChIKeyDBPFNBUGKOGMCR-QURGRASLSA-N
XLogP11.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.79
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,4-Heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034940
(9-Oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23034972
3,5-Bis(trifluoromethyl)benzenesulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23054141
(9-Oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 23054155
(9-Oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23054177
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58958784
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
Diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 87537301
[(9-Oxoxanthen-2-yl)-diphenyl-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 87537382
(9-Oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 87537436

Frequently Asked Questions

What is the IUPAC name of bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate?
The IUPAC name of bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate (CID 163509632) is bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate?
The canonical SMILES for bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1)Oc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate?
The InChIKey is DBPFNBUGKOGMCR-QURGRASLSA-N. The full InChI is InChI=1S/C44H24F6O6S2/c45-43(46,47)25-9-19-37-33(23-25)41(53)31-5-1-3-7-35(31)57(37)29-15-11-27(12-16-29)55-39(51)21-22-40(52)56-28-13-17-30(18-14-28)58-36-8-4-2-6-32(36)42(54)34-24-26(44(48,49)50)10-20-38(34)58/h1-24H/q+2/b22-21+.
What are the key properties of bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate?
bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate has a molecular weight of 826.79 g/mol, XLogP of 11.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] (E)-but-2-enedioate is sourced from PubChem (CID 163509632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).