4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid

C22H16FNO4S — CID 139581562

IUPAC4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)O)cc3)c3ccc(F)cc32)cc1
InChIInChI=1S/C22H16FNO4S/c1-14-2-9-18(10-3-14)29(27,28)24-13-20(19-11-8-17(23)12-21(19)24)15-4-6-16(7-5-15)22(25)26/h2-13H,1H3,(H,25,26)
InChIKeyNCRUWWVUEBRYGM-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.69
Rot. Bonds4

About 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid

4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid (PubChem CID 139581562) has the molecular formula C22H16FNO4S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid
PubChem CID139581562
Molecular FormulaC22H16FNO4S
Molecular Weight409.44 g/mol
Exact Mass409.08
IUPAC Name4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)O)cc3)c3ccc(F)cc32)cc1
InChIInChI=1S/C22H16FNO4S/c1-14-2-9-18(10-3-14)29(27,28)24-13-20(19-11-8-17(23)12-21(19)24)15-4-6-16(7-5-15)22(25)26/h2-13H,1H3,(H,25,26)
InChIKeyNCRUWWVUEBRYGM-UHFFFAOYSA-N
XLogP4.69
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid?
The IUPAC name of 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid (CID 139581562) is 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)O)cc3)c3ccc(F)cc32)cc1.
What is the InChIKey of 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid?
The InChIKey is NCRUWWVUEBRYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO4S/c1-14-2-9-18(10-3-14)29(27,28)24-13-20(19-11-8-17(23)12-21(19)24)15-4-6-16(7-5-15)22(25)26/h2-13H,1H3,(H,25,26).
What are the key properties of 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid?
4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid has a molecular weight of 409.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]benzoic acid is sourced from PubChem (CID 139581562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).