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

C22H17F3O5S — CID 167545188

IUPAC4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C22H17F3O5S/c1-30-19-10-7-15(21(26)27)12-20(19)31(28,29)13-16-11-17(22(23,24)25)8-9-18(16)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,27)
InChIKeyRWNIHMJGKOHOQP-UHFFFAOYSA-N
MW450.43 g/mol
LogP5.05
Rot. Bonds6

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

4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167545188) has the molecular formula C22H17F3O5S and a molecular weight of 450.43 g/mol. Its IUPAC name is 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167545188
Molecular FormulaC22H17F3O5S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Name4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C22H17F3O5S/c1-30-19-10-7-15(21(26)27)12-20(19)31(28,29)13-16-11-17(22(23,24)25)8-9-18(16)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,27)
InChIKeyRWNIHMJGKOHOQP-UHFFFAOYSA-N
XLogP5.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167545188) is 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is RWNIHMJGKOHOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5S/c1-30-19-10-7-15(21(26)27)12-20(19)31(28,29)13-16-11-17(22(23,24)25)8-9-18(16)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,27).
What are the key properties of 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 450.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167545188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).