3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid

C22H19F3O4S — CID 167656051

IUPAC3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1C1=CC=CC1
InChIInChI=1S/C22H19F3O4S/c1-2-14-7-8-16(21(26)27)12-20(14)30(28,29)13-17-11-18(22(23,24)25)9-10-19(17)15-5-3-4-6-15/h3-5,7-12H,2,6,13H2,1H3,(H,26,27)
InChIKeyNUPWFFDLPVLKCR-UHFFFAOYSA-N
MW436.45 g/mol
LogP5.28
Rot. Bonds6

About 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid

3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid (PubChem CID 167656051) has the molecular formula C22H19F3O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
PubChem CID167656051
Molecular FormulaC22H19F3O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC Name3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1C1=CC=CC1
InChIInChI=1S/C22H19F3O4S/c1-2-14-7-8-16(21(26)27)12-20(14)30(28,29)13-17-11-18(22(23,24)25)9-10-19(17)15-5-3-4-6-15/h3-5,7-12H,2,6,13H2,1H3,(H,26,27)
InChIKeyNUPWFFDLPVLKCR-UHFFFAOYSA-N
XLogP5.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid (CID 167656051) is 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1C1=CC=CC1.
What is the InChIKey of 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The InChIKey is NUPWFFDLPVLKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O4S/c1-2-14-7-8-16(21(26)27)12-20(14)30(28,29)13-17-11-18(22(23,24)25)9-10-19(17)15-5-3-4-6-15/h3-5,7-12H,2,6,13H2,1H3,(H,26,27).
What are the key properties of 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid has a molecular weight of 436.45 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopenta-1,3-dien-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid is sourced from PubChem (CID 167656051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).