4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid

C18H12F3NO4S — CID 91212139

IUPAC4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cc(O)n(-c3cccc(C(F)(F)F)c3)c2O)cc1
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)11-2-1-3-12(8-11)22-15(23)9-14(16(22)24)27-13-6-4-10(5-7-13)17(25)26/h1-9,23-24H,(H,25,26)
InChIKeyLISVJEXIYIXWLK-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.76
Rot. Bonds4

About 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid

4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid (PubChem CID 91212139) has the molecular formula C18H12F3NO4S and a molecular weight of 395.36 g/mol. Its IUPAC name is 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid
PubChem CID91212139
Molecular FormulaC18H12F3NO4S
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Name4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cc(O)n(-c3cccc(C(F)(F)F)c3)c2O)cc1
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)11-2-1-3-12(8-11)22-15(23)9-14(16(22)24)27-13-6-4-10(5-7-13)17(25)26/h1-9,23-24H,(H,25,26)
InChIKeyLISVJEXIYIXWLK-UHFFFAOYSA-N
XLogP4.76
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid (CID 91212139) is 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid is O=C(O)c1ccc(Sc2cc(O)n(-c3cccc(C(F)(F)F)c3)c2O)cc1.
What is the InChIKey of 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid?
The InChIKey is LISVJEXIYIXWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4S/c19-18(20,21)11-2-1-3-12(8-11)22-15(23)9-14(16(22)24)27-13-6-4-10(5-7-13)17(25)26/h1-9,23-24H,(H,25,26).
What are the key properties of 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid?
4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid has a molecular weight of 395.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 91212139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).