3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one

C20H13ClO2S — CID 13200669

IUPAC3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one
SMILESO=C1OC(Cl)(c2ccc(Sc3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C20H13ClO2S/c21-20(18-9-5-4-8-17(18)19(22)23-20)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H
InChIKeySNSYUTAOVQALRC-UHFFFAOYSA-N
MW352.84 g/mol
LogP5.45
Rot. Bonds3

About 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one

3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one (PubChem CID 13200669) has the molecular formula C20H13ClO2S and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one
PubChem CID13200669
Molecular FormulaC20H13ClO2S
Molecular Weight352.84 g/mol
Exact Mass352.03
IUPAC Name3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one
SMILESO=C1OC(Cl)(c2ccc(Sc3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C20H13ClO2S/c21-20(18-9-5-4-8-17(18)19(22)23-20)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H
InChIKeySNSYUTAOVQALRC-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.84
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one?
The IUPAC name of 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one (CID 13200669) is 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one is O=C1OC(Cl)(c2ccc(Sc3ccccc3)cc2)c2ccccc21.
What is the InChIKey of 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one?
The InChIKey is SNSYUTAOVQALRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClO2S/c21-20(18-9-5-4-8-17(18)19(22)23-20)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H.
What are the key properties of 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one?
3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one has a molecular weight of 352.84 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-phenylsulfanylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 13200669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).