6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid

C27H17FO6S — CID 42628139

IUPAC6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3OCc3ccccc3)cc1S2(=O)=O
InChIInChI=1S/C27H17FO6S/c28-18-10-12-19(22(14-18)34-15-16-5-2-1-3-6-16)17-9-11-20-24(13-17)35(32,33)23-8-4-7-21(27(30)31)25(23)26(20)29/h1-14H,15H2,(H,30,31)
InChIKeyPZAZRIWNVPMDGR-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.15
Rot. Bonds5

About 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid

6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid (PubChem CID 42628139) has the molecular formula C27H17FO6S and a molecular weight of 488.49 g/mol. Its IUPAC name is 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid
PubChem CID42628139
Molecular FormulaC27H17FO6S
Molecular Weight488.49 g/mol
Exact Mass488.07
IUPAC Name6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3OCc3ccccc3)cc1S2(=O)=O
InChIInChI=1S/C27H17FO6S/c28-18-10-12-19(22(14-18)34-15-16-5-2-1-3-6-16)17-9-11-20-24(13-17)35(32,33)23-8-4-7-21(27(30)31)25(23)26(20)29/h1-14H,15H2,(H,30,31)
InChIKeyPZAZRIWNVPMDGR-UHFFFAOYSA-N
XLogP5.15
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid?
The IUPAC name of 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid (CID 42628139) is 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid.
What is the SMILES notation for 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid?
The canonical SMILES for 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid is O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3OCc3ccccc3)cc1S2(=O)=O.
What is the InChIKey of 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid?
The InChIKey is PZAZRIWNVPMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FO6S/c28-18-10-12-19(22(14-18)34-15-16-5-2-1-3-6-16)17-9-11-20-24(13-17)35(32,33)23-8-4-7-21(27(30)31)25(23)26(20)29/h1-14H,15H2,(H,30,31).
What are the key properties of 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid?
6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid has a molecular weight of 488.49 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid is sourced from PubChem (CID 42628139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).