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

C23H19F3O5S — CID 167585153

IUPAC4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccc1C
InChIInChI=1S/C23H19F3O5S/c1-14-5-3-4-6-18(14)19-9-8-17(23(24,25)26)11-16(19)13-32(29,30)21-12-15(22(27)28)7-10-20(21)31-2/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyHRWYWUKVCQEINQ-UHFFFAOYSA-N
MW464.46 g/mol
LogP5.36
Rot. Bonds6

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

4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167585153) has the molecular formula C23H19F3O5S and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167585153
Molecular FormulaC23H19F3O5S
Molecular Weight464.46 g/mol
Exact Mass464.09
IUPAC Name4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccc1C
InChIInChI=1S/C23H19F3O5S/c1-14-5-3-4-6-18(14)19-9-8-17(23(24,25)26)11-16(19)13-32(29,30)21-12-15(22(27)28)7-10-20(21)31-2/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyHRWYWUKVCQEINQ-UHFFFAOYSA-N
XLogP5.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 55.36
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-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167585153) is 4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccc1C.
What is the InChIKey of 4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is HRWYWUKVCQEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O5S/c1-14-5-3-4-6-18(14)19-9-8-17(23(24,25)26)11-16(19)13-32(29,30)21-12-15(22(27)28)7-10-20(21)31-2/h3-12H,13H2,1-2H3,(H,27,28).
What are the key properties of 4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-methoxy-3-[[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 464.46 g/mol, XLogP of 5.36, 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-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167585153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).