3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid

C20H14F4O5S2 — CID 167564950

IUPAC3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(F)s1
InChIInChI=1S/C20H14F4O5S2/c1-29-15-5-2-11(19(25)26)9-17(15)31(27,28)10-12-8-13(20(22,23)24)3-4-14(12)16-6-7-18(21)30-16/h2-9H,10H2,1H3,(H,25,26)
InChIKeyMEVIJLGZQUSXIU-UHFFFAOYSA-N
MW474.45 g/mol
LogP5.25
Rot. Bonds6

About 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid

3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid (PubChem CID 167564950) has the molecular formula C20H14F4O5S2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
PubChem CID167564950
Molecular FormulaC20H14F4O5S2
Molecular Weight474.45 g/mol
Exact Mass474.02
IUPAC Name3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(F)s1
InChIInChI=1S/C20H14F4O5S2/c1-29-15-5-2-11(19(25)26)9-17(15)31(27,28)10-12-8-13(20(22,23)24)3-4-14(12)16-6-7-18(21)30-16/h2-9H,10H2,1H3,(H,25,26)
InChIKeyMEVIJLGZQUSXIU-UHFFFAOYSA-N
XLogP5.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid (CID 167564950) is 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(F)s1.
What is the InChIKey of 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The InChIKey is MEVIJLGZQUSXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4O5S2/c1-29-15-5-2-11(19(25)26)9-17(15)31(27,28)10-12-8-13(20(22,23)24)3-4-14(12)16-6-7-18(21)30-16/h2-9H,10H2,1H3,(H,25,26).
What are the key properties of 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid has a molecular weight of 474.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid is sourced from PubChem (CID 167564950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).