1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone

C14H11ClO2S — CID 3008731

IUPAC1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C14H11ClO2S/c15-10-14(16)11-6-8-13(9-7-11)18(17)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyJPHBIHVDYSSGAC-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.27
Rot. Bonds4

About 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone

1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone (PubChem CID 3008731) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone
PubChem CID3008731
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C14H11ClO2S/c15-10-14(16)11-6-8-13(9-7-11)18(17)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyJPHBIHVDYSSGAC-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone?
The IUPAC name of 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone (CID 3008731) is 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone?
The canonical SMILES for 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone is O=C(CCl)c1ccc(S(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone?
The InChIKey is JPHBIHVDYSSGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c15-10-14(16)11-6-8-13(9-7-11)18(17)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone?
1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone has a molecular weight of 278.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfinyl)phenyl]-2-chloroethanone is sourced from PubChem (CID 3008731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).