[3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone

C22H14BrClO3S — CID 40845236

IUPAC[3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrClO3S/c23-15-7-11-17(12-8-15)28(26)13-19-18-3-1-2-4-20(18)27-22(19)21(25)14-5-9-16(24)10-6-14/h1-12H,13H2/t28-/m1/s1
InChIKeyMEYVJSYKHWJZJF-MUUNZHRXSA-N
MW473.78 g/mol
LogP6.39
Rot. Bonds5

About [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone

[3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone (PubChem CID 40845236) has the molecular formula C22H14BrClO3S and a molecular weight of 473.78 g/mol. Its IUPAC name is [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
PubChem CID40845236
Molecular FormulaC22H14BrClO3S
Molecular Weight473.78 g/mol
Exact Mass471.95
IUPAC Name[3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrClO3S/c23-15-7-11-17(12-8-15)28(26)13-19-18-3-1-2-4-20(18)27-22(19)21(25)14-5-9-16(24)10-6-14/h1-12H,13H2/t28-/m1/s1
InChIKeyMEYVJSYKHWJZJF-MUUNZHRXSA-N
XLogP6.39
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.78
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone (CID 40845236) is [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S@@](=O)c1ccc(Br)cc1.
What is the InChIKey of [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is MEYVJSYKHWJZJF-MUUNZHRXSA-N. The full InChI is InChI=1S/C22H14BrClO3S/c23-15-7-11-17(12-8-15)28(26)13-19-18-3-1-2-4-20(18)27-22(19)21(25)14-5-9-16(24)10-6-14/h1-12H,13H2/t28-/m1/s1.
What are the key properties of [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone?
[3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 473.78 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 40845236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).