4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C21H17F4NO4S — CID 167624322

IUPAC4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(F)cc1-n1cccc1
InChIInChI=1S/C21H17F4NO4S/c1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)12-15-9-16(21(23,24)25)17(22)11-18(15)26-7-3-4-8-26/h3-11H,2,12H2,1H3,(H,27,28)
InChIKeyMWMQLYNGJMKAAA-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.87
Rot. Bonds6

About 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167624322) has the molecular formula C21H17F4NO4S and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167624322
Molecular FormulaC21H17F4NO4S
Molecular Weight455.43 g/mol
Exact Mass455.08
IUPAC Name4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(F)cc1-n1cccc1
InChIInChI=1S/C21H17F4NO4S/c1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)12-15-9-16(21(23,24)25)17(22)11-18(15)26-7-3-4-8-26/h3-11H,2,12H2,1H3,(H,27,28)
InChIKeyMWMQLYNGJMKAAA-UHFFFAOYSA-N
XLogP4.87
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167624322) is 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(F)cc1-n1cccc1.
What is the InChIKey of 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is MWMQLYNGJMKAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO4S/c1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)12-15-9-16(21(23,24)25)17(22)11-18(15)26-7-3-4-8-26/h3-11H,2,12H2,1H3,(H,27,28).
What are the key properties of 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 455.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167624322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).