2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C24H21F3O4S — CID 67432248

IUPAC2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)c(C)c1S(=O)Cc1ccccc1
InChIInChI=1S/C24H21F3O4S/c1-15-20(24(25,26)27)10-9-18(23(15)32(30)14-16-6-4-3-5-7-16)19-12-17(13-22(28)29)8-11-21(19)31-2/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeySBLHNMLIAWZXKA-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.62
Rot. Bonds7

About 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 67432248) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID67432248
Molecular FormulaC24H21F3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)c(C)c1S(=O)Cc1ccccc1
InChIInChI=1S/C24H21F3O4S/c1-15-20(24(25,26)27)10-9-18(23(15)32(30)14-16-6-4-3-5-7-16)19-12-17(13-22(28)29)8-11-21(19)31-2/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeySBLHNMLIAWZXKA-UHFFFAOYSA-N
XLogP5.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 67432248) is 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)c(C)c1S(=O)Cc1ccccc1.
What is the InChIKey of 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is SBLHNMLIAWZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4S/c1-15-20(24(25,26)27)10-9-18(23(15)32(30)14-16-6-4-3-5-7-16)19-12-17(13-22(28)29)8-11-21(19)31-2/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 462.49 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 67432248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).