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

C23H14ClF3O3S — CID 40822655

IUPAC(4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@](=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H14ClF3O3S/c24-16-10-8-14(9-11-16)21(28)22-19(18-6-1-2-7-20(18)30-22)13-31(29)17-5-3-4-15(12-17)23(25,26)27/h1-12H,13H2/t31-/m0/s1
InChIKeyGPTLGDRDSYWOFX-HKBQPEDESA-N
MW462.88 g/mol
LogP6.64
Rot. Bonds5

About (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone

(4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone (PubChem CID 40822655) has the molecular formula C23H14ClF3O3S and a molecular weight of 462.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
PubChem CID40822655
Molecular FormulaC23H14ClF3O3S
Molecular Weight462.88 g/mol
Exact Mass462.03
IUPAC Name(4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@](=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H14ClF3O3S/c24-16-10-8-14(9-11-16)21(28)22-19(18-6-1-2-7-20(18)30-22)13-31(29)17-5-3-4-15(12-17)23(25,26)27/h1-12H,13H2/t31-/m0/s1
InChIKeyGPTLGDRDSYWOFX-HKBQPEDESA-N
XLogP6.64
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone (CID 40822655) is (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone is O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@](=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone?
The InChIKey is GPTLGDRDSYWOFX-HKBQPEDESA-N. The full InChI is InChI=1S/C23H14ClF3O3S/c24-16-10-8-14(9-11-16)21(28)22-19(18-6-1-2-7-20(18)30-22)13-31(29)17-5-3-4-15(12-17)23(25,26)27/h1-12H,13H2/t31-/m0/s1.
What are the key properties of (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone?
(4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone has a molecular weight of 462.88 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 40822655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).