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

C21H17ClF3NO4S — CID 167556406

IUPAC3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1
InChIInChI=1S/C21H17ClF3NO4S/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)
InChIKeyDBKXPDVWNAOYHT-UHFFFAOYSA-N
MW471.88 g/mol
LogP5.38
Rot. Bonds6

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

3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid (PubChem CID 167556406) has the molecular formula C21H17ClF3NO4S and a molecular weight of 471.88 g/mol. Its IUPAC name is 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
PubChem CID167556406
Molecular FormulaC21H17ClF3NO4S
Molecular Weight471.88 g/mol
Exact Mass471.05
IUPAC Name3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1
InChIInChI=1S/C21H17ClF3NO4S/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)
InChIKeyDBKXPDVWNAOYHT-UHFFFAOYSA-N
XLogP5.38
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.88
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid (CID 167556406) is 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1.
What is the InChIKey of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The InChIKey is DBKXPDVWNAOYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO4S/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 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid has a molecular weight of 471.88 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid is sourced from PubChem (CID 167556406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).