2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid

C24H19F3O4S — CID 58119470

IUPAC2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(SCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)19-9-5-16(6-10-19)13-22(28)31-14-17-7-11-20(12-8-17)32-15-18-3-1-2-4-21(18)23(29)30/h1-12H,13-15H2,(H,29,30)
InChIKeyMOGPCBFGRIUMJZ-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.98
Rot. Bonds8

About 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 58119470) has the molecular formula C24H19F3O4S and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID58119470
Molecular FormulaC24H19F3O4S
Molecular Weight460.47 g/mol
Exact Mass460.10
IUPAC Name2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(SCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)19-9-5-16(6-10-19)13-22(28)31-14-17-7-11-20(12-8-17)32-15-18-3-1-2-4-21(18)23(29)30/h1-12H,13-15H2,(H,29,30)
InChIKeyMOGPCBFGRIUMJZ-UHFFFAOYSA-N
XLogP5.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid (CID 58119470) is 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid is O=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(SCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is MOGPCBFGRIUMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4S/c25-24(26,27)19-9-5-16(6-10-19)13-22(28)31-14-17-7-11-20(12-8-17)32-15-18-3-1-2-4-21(18)23(29)30/h1-12H,13-15H2,(H,29,30).
What are the key properties of 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 460.47 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 58119470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).