methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate

C28H31BF4O3S2 — CID 138961685

IUPACmethyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)cc1C.F[B-](F)(F)F
InChIInChI=1S/C28H31O3S2.BF4/c1-19-18-26(20(2)17-21(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-22(24)32-23-12-7-9-14-25(23)33;2-1(3,4)5/h6-9,11-14,17-18H,10,15-16H2,1-5H3;/q+1;-1
InChIKeyJSYGMMLBKPAPGI-UHFFFAOYSA-N
MW566.49 g/mol
LogP8.52
Rot. Bonds7

About methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate

methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate (PubChem CID 138961685) has the molecular formula C28H31BF4O3S2 and a molecular weight of 566.49 g/mol. Its IUPAC name is methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate
PubChem CID138961685
Molecular FormulaC28H31BF4O3S2
Molecular Weight566.49 g/mol
Exact Mass566.17
IUPAC Namemethyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)cc1C.F[B-](F)(F)F
InChIInChI=1S/C28H31O3S2.BF4/c1-19-18-26(20(2)17-21(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-22(24)32-23-12-7-9-14-25(23)33;2-1(3,4)5/h6-9,11-14,17-18H,10,15-16H2,1-5H3;/q+1;-1
InChIKeyJSYGMMLBKPAPGI-UHFFFAOYSA-N
XLogP8.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate?
The IUPAC name of methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate (CID 138961685) is methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate.
What is the SMILES notation for methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate?
The canonical SMILES for methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate is COC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)cc1C.F[B-](F)(F)F.
What is the InChIKey of methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate?
The InChIKey is JSYGMMLBKPAPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31O3S2.BF4/c1-19-18-26(20(2)17-21(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-22(24)32-23-12-7-9-14-25(23)33;2-1(3,4)5/h6-9,11-14,17-18H,10,15-16H2,1-5H3;/q+1;-1.
What are the key properties of methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate?
methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate has a molecular weight of 566.49 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate tetrafluoroborate is sourced from PubChem (CID 138961685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).