phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone

C23H15F3O3S — CID 40845233

IUPACphenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccccc1)c1oc2ccccc2c1C[S@](=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3O3S/c24-23(25,26)16-9-6-10-17(13-16)30(28)14-19-18-11-4-5-12-20(18)29-22(19)21(27)15-7-2-1-3-8-15/h1-13H,14H2/t30-/m0/s1
InChIKeyZTSSTXCLTNSOBX-PMERELPUSA-N
MW428.43 g/mol
LogP5.99
Rot. Bonds5

About phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone

phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone (PubChem CID 40845233) has the molecular formula C23H15F3O3S and a molecular weight of 428.43 g/mol. Its IUPAC name is phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
PubChem CID40845233
Molecular FormulaC23H15F3O3S
Molecular Weight428.43 g/mol
Exact Mass428.07
IUPAC Namephenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccccc1)c1oc2ccccc2c1C[S@](=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3O3S/c24-23(25,26)16-9-6-10-17(13-16)30(28)14-19-18-11-4-5-12-20(18)29-22(19)21(27)15-7-2-1-3-8-15/h1-13H,14H2/t30-/m0/s1
InChIKeyZTSSTXCLTNSOBX-PMERELPUSA-N
XLogP5.99
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone?
The IUPAC name of phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone (CID 40845233) is phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone?
The canonical SMILES for phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone is O=C(c1ccccc1)c1oc2ccccc2c1C[S@](=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone?
The InChIKey is ZTSSTXCLTNSOBX-PMERELPUSA-N. The full InChI is InChI=1S/C23H15F3O3S/c24-23(25,26)16-9-6-10-17(13-16)30(28)14-19-18-11-4-5-12-20(18)29-22(19)21(27)15-7-2-1-3-8-15/h1-13H,14H2/t30-/m0/s1.
What are the key properties of phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone?
phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone has a molecular weight of 428.43 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 40845233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).