methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate

C28H22BF5O2S2 — CID 138961696

IUPACmethyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate
SMILESCOC(=O)C(C)c1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(F)c1.F[B-](F)(F)F
InChIInChI=1S/C28H22FO2S2.BF4/c1-18(28(30)31-2)20-13-16-22(23(29)17-20)19-11-14-21(15-12-19)33-26-9-5-3-7-24(26)32-25-8-4-6-10-27(25)33;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1
InChIKeyCPOTWRQEQUXRCU-UHFFFAOYSA-N
MW560.42 g/mol
LogP8.63
Rot. Bonds4

About methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate

methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate (PubChem CID 138961696) has the molecular formula C28H22BF5O2S2 and a molecular weight of 560.42 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate
PubChem CID138961696
Molecular FormulaC28H22BF5O2S2
Molecular Weight560.42 g/mol
Exact Mass560.11
IUPAC Namemethyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate
SMILESCOC(=O)C(C)c1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(F)c1.F[B-](F)(F)F
InChIInChI=1S/C28H22FO2S2.BF4/c1-18(28(30)31-2)20-13-16-22(23(29)17-20)19-11-14-21(15-12-19)33-26-9-5-3-7-24(26)32-25-8-4-6-10-27(25)33;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1
InChIKeyCPOTWRQEQUXRCU-UHFFFAOYSA-N
XLogP8.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.42
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate?
The IUPAC name of methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate (CID 138961696) is methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate.
What is the SMILES notation for methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate?
The canonical SMILES for methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate is COC(=O)C(C)c1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(F)c1.F[B-](F)(F)F.
What is the InChIKey of methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate?
The InChIKey is CPOTWRQEQUXRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FO2S2.BF4/c1-18(28(30)31-2)20-13-16-22(23(29)17-20)19-11-14-21(15-12-19)33-26-9-5-3-7-24(26)32-25-8-4-6-10-27(25)33;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1.
What are the key properties of methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate?
methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate has a molecular weight of 560.42 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate tetrafluoroborate is sourced from PubChem (CID 138961696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).