methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate

C25H23BF4O3S2 — CID 138961704

IUPACmethyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate
SMILESCOC(=O)c1ccc(OCC=C(C)C)c([S+]2c3ccccc3Sc3ccccc32)c1.F[B-](F)(F)F
InChIInChI=1S/C25H23O3S2.BF4/c1-17(2)14-15-28-19-13-12-18(25(26)27-3)16-24(19)30-22-10-6-4-8-20(22)29-21-9-5-7-11-23(21)30;2-1(3,4)5/h4-14,16H,15H2,1-3H3;/q+1;-1
InChIKeyUODFKPCQFRKVPZ-UHFFFAOYSA-N
MW522.39 g/mol
LogP7.68
Rot. Bonds5

About methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate

methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate (PubChem CID 138961704) has the molecular formula C25H23BF4O3S2 and a molecular weight of 522.39 g/mol. Its IUPAC name is methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate.

Molecular Properties

Compound Namemethyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate
PubChem CID138961704
Molecular FormulaC25H23BF4O3S2
Molecular Weight522.39 g/mol
Exact Mass522.11
IUPAC Namemethyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate
SMILESCOC(=O)c1ccc(OCC=C(C)C)c([S+]2c3ccccc3Sc3ccccc32)c1.F[B-](F)(F)F
InChIInChI=1S/C25H23O3S2.BF4/c1-17(2)14-15-28-19-13-12-18(25(26)27-3)16-24(19)30-22-10-6-4-8-20(22)29-21-9-5-7-11-23(21)30;2-1(3,4)5/h4-14,16H,15H2,1-3H3;/q+1;-1
InChIKeyUODFKPCQFRKVPZ-UHFFFAOYSA-N
XLogP7.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 57.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Phenoxathiincarboxylic acid
CID 820062
Phenoxathiine-2,8-dicarboxylic acid
CID 20327733
Methyl-2-methoxybenzoate-derived thianthrenium salt
CID 138961670
1-Fluoro-5a,6-dihydrophenoxathiine-2-carboxylic acid
CID 70433786
1-(4-Methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 90363470
2,2,2-Trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
CID 164746359
2,2,2-Trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate
CID 164747007
2,2,2-Trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate
CID 164747240
2,2,2-Trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate
CID 164747252
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate
CID 164747552
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-phenoxathiin-10-ium-10-ylbenzoate
CID 164747575
2,2,2-Trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
CID 164747578

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate?
The IUPAC name of methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate (CID 138961704) is methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate.
What is the SMILES notation for methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate?
The canonical SMILES for methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate is COC(=O)c1ccc(OCC=C(C)C)c([S+]2c3ccccc3Sc3ccccc32)c1.F[B-](F)(F)F.
What is the InChIKey of methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate?
The InChIKey is UODFKPCQFRKVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O3S2.BF4/c1-17(2)14-15-28-19-13-12-18(25(26)27-3)16-24(19)30-22-10-6-4-8-20(22)29-21-9-5-7-11-23(21)30;2-1(3,4)5/h4-14,16H,15H2,1-3H3;/q+1;-1.
What are the key properties of methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate?
methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate has a molecular weight of 522.39 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate tetrafluoroborate is sourced from PubChem (CID 138961704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).