methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate

C21H17BF4O3S2 — CID 138961670

IUPACmethyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate
SMILESCOC(=O)c1cc([S+]2c3ccccc3Sc3ccccc32)ccc1OC.F[B-](F)(F)F
InChIInChI=1S/C21H17O3S2.BF4/c1-23-16-12-11-14(13-15(16)21(22)24-2)26-19-9-5-3-7-17(19)25-18-8-4-6-10-20(18)26;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1
InChIKeyXGQHSHLEXWORSQ-UHFFFAOYSA-N
MW468.30 g/mol
LogP6.34
Rot. Bonds3

About methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate

methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate (PubChem CID 138961670) has the molecular formula C21H17BF4O3S2 and a molecular weight of 468.30 g/mol. Its IUPAC name is methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate
PubChem CID138961670
Molecular FormulaC21H17BF4O3S2
Molecular Weight468.30 g/mol
Exact Mass468.06
IUPAC Namemethyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate
SMILESCOC(=O)c1cc([S+]2c3ccccc3Sc3ccccc32)ccc1OC.F[B-](F)(F)F
InChIInChI=1S/C21H17O3S2.BF4/c1-23-16-12-11-14(13-15(16)21(22)24-2)26-19-9-5-3-7-17(19)25-18-8-4-6-10-20(18)26;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1
InChIKeyXGQHSHLEXWORSQ-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 phenoxathiine-4-carboxylate
CID 336542
Dimethyl phenoxathiine-4,6-dicarboxylate
CID 336694
Xanthone-derived thianthrenium salt
CID 138961673
3-(4-Methoxyphenyl)sulfanyl-2-phenylchromen-4-one
CID 141456234
2,2,3,3,4,4,4-Heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034940
(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
[(9-Oxoxanthen-2-yl)-diphenyl-lambda4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87767439
2-(2,3,7,8-Tetrafluorothianthren-5-ium-5-yl)xanthen-9-one
CID 138961682
(9-Oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
CID 164746355
(9-Oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
CID 164746645
[2-Methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium
CID 164746661

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate?
The IUPAC name of methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate (CID 138961670) is methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate.
What is the SMILES notation for methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate?
The canonical SMILES for methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate is COC(=O)c1cc([S+]2c3ccccc3Sc3ccccc32)ccc1OC.F[B-](F)(F)F.
What is the InChIKey of methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate?
The InChIKey is XGQHSHLEXWORSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17O3S2.BF4/c1-23-16-12-11-14(13-15(16)21(22)24-2)26-19-9-5-3-7-17(19)25-18-8-4-6-10-20(18)26;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1.
What are the key properties of methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate?
methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate has a molecular weight of 468.30 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-thianthren-5-ium-5-ylbenzoate tetrafluoroborate is sourced from PubChem (CID 138961670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).