1-phenyl-2-tosyl-ethanone - PubChem Public Chemical Database

1-phenyl-2-tosyl-ethanone - Compound Summary (CID 97654)

Table of Contents

Substance Information

Category

Exports

BioActivity Results:

Tested in BioAssays: All: 155 Active: 1 Inactive: 153
BioActivity Summary: This Compound

with Similar Compounds

AID: 1024 Source: Burnham Center for Chemical Genomics
HTS Assay for Activators of Cytochrome P450 2A9

AID: 1515 Source: The Scripps Research Institute Molecular Screening Center
Primary biochemical high throughput screening assay to identify inhibitors of Retinoblastoma binding protein 9 (RBBP9)

AID: 1510 Source: The Scripps Research Institute Molecular Screening Center
Primary Cell-Based Assay to Identify Antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4)

AID: 1509 Source: The Scripps Research Institute Molecular Screening Center
Primary Cell-Based Assay to Identify Agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4)

more ...

Properties Computed from Structure:

Molecular Weight	274.33486 [g/mol]
Molecular Formula	C₁₅H₁₄O₃S
XLogP3-AA	2.9
H-Bond Donor	0
H-Bond Acceptor	3
Rotatable Bond Count	4
Tautomer Count	2
Exact Mass	274.066365
MonoIsotopic Mass	274.066365
Topological Polar Surface Area	51.2
Heavy Atom Count	19
Formal Charge	0
Complexity	394
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 2-(4-methylphenyl)sulfonyl-1-phenylethanone
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)CC(=O)C2=CC=CC=C2
InChI: InChI=1S/C15H14O3S/c1-12-7-9-14(10-8-12)19(17,
18)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChIKey: RFQXSRPFYWMUDV-UHFFFAOYSA-N

Compound Information:

CID 97654

Create Date: 2005-03-26

Similar Compounds: 433 Links

Similar Conformers: 1959 Links View Conformers