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

C21H18F3NO4S — CID 167587270

IUPAC4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1cccc1
InChIInChI=1S/C21H18F3NO4S/c1-2-14-5-6-15(20(26)27)12-19(14)30(28,29)13-16-11-17(21(22,23)24)7-8-18(16)25-9-3-4-10-25/h3-12H,2,13H2,1H3,(H,26,27)
InChIKeyHYQZYFLBOBVEQH-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.73
Rot. Bonds6

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

4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167587270) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167587270
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1cccc1
InChIInChI=1S/C21H18F3NO4S/c1-2-14-5-6-15(20(26)27)12-19(14)30(28,29)13-16-11-17(21(22,23)24)7-8-18(16)25-9-3-4-10-25/h3-12H,2,13H2,1H3,(H,26,27)
InChIKeyHYQZYFLBOBVEQH-UHFFFAOYSA-N
XLogP4.73
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167587270) is 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1cccc1.
What is the InChIKey of 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is HYQZYFLBOBVEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-2-14-5-6-15(20(26)27)12-19(14)30(28,29)13-16-11-17(21(22,23)24)7-8-18(16)25-9-3-4-10-25/h3-12H,2,13H2,1H3,(H,26,27).
What are the key properties of 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 437.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167587270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).