methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate

C24H18F3O7S2+ — CID 172762731

IUPACmethyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate
SMILESCOC(=O)Cc1cc(-[s+]2c3c(c(=O)c4ccccc42)=[C+]C=CC=3)ccc1OC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H18O4S.CHF3O3S/c1-26-19-12-11-16(13-15(19)14-22(24)27-2)28-20-9-5-3-7-17(20)23(25)18-8-4-6-10-21(18)28;2-1(3,4)8(5,6)7/h3-7,9-13H,14H2,1-2H3;(H,5,6,7)/q+2;/p-1
InChIKeyLXERXTXHJGISDQ-UHFFFAOYSA-M
MW539.53 g/mol
LogP2.72
Rot. Bonds4

About methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate

methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate (PubChem CID 172762731) has the molecular formula C24H18F3O7S2+ and a molecular weight of 539.53 g/mol. Its IUPAC name is methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate
PubChem CID172762731
Molecular FormulaC24H18F3O7S2+
Molecular Weight539.53 g/mol
Exact Mass539.04
IUPAC Namemethyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate
SMILESCOC(=O)Cc1cc(-[s+]2c3c(c(=O)c4ccccc42)=[C+]C=CC=3)ccc1OC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H18O4S.CHF3O3S/c1-26-19-12-11-16(13-15(19)14-22(24)27-2)28-20-9-5-3-7-17(20)23(25)18-8-4-6-10-21(18)28;2-1(3,4)8(5,6)7/h3-7,9-13H,14H2,1-2H3;(H,5,6,7)/q+2;/p-1
InChIKeyLXERXTXHJGISDQ-UHFFFAOYSA-M
XLogP2.72
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate with MolForge

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Related Compounds

9,10,10-Trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxylic acid
CID 44143825
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, 1,1-dioxide, (Z)-
CID 6449267
(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
CID 2573151
5-(4-methoxy-3-(methoxycarbonyl)phenyl)-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate
CID 165436422
10-(2-isobutyl-5-(1-methoxy-1-oxopropan-2-yl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436446
[1-(4-Methoxyphenyl)-9-oxothioxanthen-4-yl] trifluoromethanesulfonate
CID 101570375
[3-(4-Methoxyphenyl)-9-oxothioxanthen-1-yl] trifluoromethanesulfonate
CID 101810206
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688724
[2-Methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688726
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034914
2,2,3,3,4,4,4-Heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034940

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate?
The IUPAC name of methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate (CID 172762731) is methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate.
What is the SMILES notation for methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate?
The canonical SMILES for methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate is COC(=O)Cc1cc(-[s+]2c3c(c(=O)c4ccccc42)=[C+]C=CC=3)ccc1OC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate?
The InChIKey is LXERXTXHJGISDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18O4S.CHF3O3S/c1-26-19-12-11-16(13-15(19)14-22(24)27-2)28-20-9-5-3-7-17(20)23(25)18-8-4-6-10-21(18)28;2-1(3,4)8(5,6)7/h3-7,9-13H,14H2,1-2H3;(H,5,6,7)/q+2;/p-1.
What are the key properties of methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate?
methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate has a molecular weight of 539.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate is sourced from PubChem (CID 172762731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).