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

C28H22FO2S2+ — CID 138961690

IUPACmethyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(F)c1
InChIInChI=1S/C28H22FO2S2/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/h3-18H,1-2H3/q+1
InChIKeyAYVCDCCILDKEAE-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.33
Rot. Bonds4

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

methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate (PubChem CID 138961690) has the molecular formula C28H22FO2S2+ and a molecular weight of 473.61 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate
PubChem CID138961690
Molecular FormulaC28H22FO2S2+
Molecular Weight473.61 g/mol
Exact Mass473.10
IUPAC Namemethyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(F)c1
InChIInChI=1S/C28H22FO2S2/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/h3-18H,1-2H3/q+1
InChIKeyAYVCDCCILDKEAE-UHFFFAOYSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Flurbiprofen methylester-derived thianthrenium salt
CID 138961696
2-(8-Fluorothianthren-2-yl)propanoic acid
CID 21511294
2-(7-Fluorothianthren-2-yl)propanoic acid
CID 21511331
Ethyl 2-(7-fluoro-5,10-dioxothianthren-2-yl)propanoate
CID 53836979
Ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate
CID 54123426
ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate
CID 54157170
Ethyl 2-(7-fluorothianthren-2-yl)propanoate
CID 54233517
Ethyl 2-(8-fluorothianthren-2-yl)propanoate
CID 54338537
{6-Fluoro-3-methyl-4-[4-(2-trifluoromethyl-phenylsulfanyl)-phenyl]-naphthalen-2-yl}-acetic acid methyl ester
CID 86694955
{4-[4-(2,4-Difluoro-phenylsulfanyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid methyl ester
CID 86694966
{4-[4-(2,6-Difluoro-phenylsulfanyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid methyl ester
CID 86694968
{4-[4-(3,5-Bis-trifluoromethyl-phenylsulfanyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid methyl ester
CID 86694970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate?
The IUPAC name of methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate (CID 138961690) is methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate is COC(=O)C(C)c1ccc(-c2ccc([S+]3c4ccccc4Sc4ccccc43)cc2)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate?
The InChIKey is AYVCDCCILDKEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FO2S2/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/h3-18H,1-2H3/q+1.
What are the key properties of methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate?
methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate has a molecular weight of 473.61 g/mol, XLogP of 7.33, 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 is sourced from PubChem (CID 138961690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).