3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid

C21H16ClF3O4S2 — CID 167647304

IUPAC3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)s1
InChIInChI=1S/C21H16ClF3O4S2/c1-2-12-3-4-13(20(26)27)10-18(12)31(28,29)11-14-9-15(21(23,24)25)5-6-16(14)17-7-8-19(22)30-17/h3-10H,2,11H2,1H3,(H,26,27)
InChIKeyQBIQLRDKMORSKD-UHFFFAOYSA-N
MW488.94 g/mol
LogP6.32
Rot. Bonds6

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

3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid (PubChem CID 167647304) has the molecular formula C21H16ClF3O4S2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
PubChem CID167647304
Molecular FormulaC21H16ClF3O4S2
Molecular Weight488.94 g/mol
Exact Mass488.01
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)s1
InChIInChI=1S/C21H16ClF3O4S2/c1-2-12-3-4-13(20(26)27)10-18(12)31(28,29)11-14-9-15(21(23,24)25)5-6-16(14)17-7-8-19(22)30-17/h3-10H,2,11H2,1H3,(H,26,27)
InChIKeyQBIQLRDKMORSKD-UHFFFAOYSA-N
XLogP6.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid (CID 167647304) is 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(Cl)s1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
The InChIKey is QBIQLRDKMORSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3O4S2/c1-2-12-3-4-13(20(26)27)10-18(12)31(28,29)11-14-9-15(21(23,24)25)5-6-16(14)17-7-8-19(22)30-17/h3-10H,2,11H2,1H3,(H,26,27).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid?
3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid has a molecular weight of 488.94 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid is sourced from PubChem (CID 167647304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).