4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C21H17F3O5S2 — CID 167536476

IUPAC4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C)s1
InChIInChI=1S/C21H17F3O5S2/c1-12-3-8-18(30-12)16-6-5-15(21(22,23)24)9-14(16)11-31(27,28)19-10-13(20(25)26)4-7-17(19)29-2/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyGIMYFJLBQMBKMO-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.42
Rot. Bonds6

About 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167536476) has the molecular formula C21H17F3O5S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167536476
Molecular FormulaC21H17F3O5S2
Molecular Weight470.49 g/mol
Exact Mass470.05
IUPAC Name4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C)s1
InChIInChI=1S/C21H17F3O5S2/c1-12-3-8-18(30-12)16-6-5-15(21(22,23)24)9-14(16)11-31(27,28)19-10-13(20(25)26)4-7-17(19)29-2/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyGIMYFJLBQMBKMO-UHFFFAOYSA-N
XLogP5.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167536476) is 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C)s1.
What is the InChIKey of 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is GIMYFJLBQMBKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O5S2/c1-12-3-8-18(30-12)16-6-5-15(21(22,23)24)9-14(16)11-31(27,28)19-10-13(20(25)26)4-7-17(19)29-2/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 470.49 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167536476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).