[2-(benzenesulfonyl)-1,2-diphenylethyl] acetate

C22H20O4S — CID 13265384

IUPAC[2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
SMILESCC(=O)OC(c1ccccc1)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20O4S/c1-17(23)26-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)27(24,25)20-15-9-4-10-16-20/h2-16,21-22H,1H3
InChIKeyZTPCADFYSLZHBE-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.51
Rot. Bonds6

About [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate

[2-(benzenesulfonyl)-1,2-diphenylethyl] acetate (PubChem CID 13265384) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
PubChem CID13265384
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name[2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
SMILESCC(=O)OC(c1ccccc1)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20O4S/c1-17(23)26-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)27(24,25)20-15-9-4-10-16-20/h2-16,21-22H,1H3
InChIKeyZTPCADFYSLZHBE-UHFFFAOYSA-N
XLogP4.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate?
The IUPAC name of [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate (CID 13265384) is [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate.
What is the SMILES notation for [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate?
The canonical SMILES for [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate is CC(=O)OC(c1ccccc1)C(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate?
The InChIKey is ZTPCADFYSLZHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-17(23)26-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)27(24,25)20-15-9-4-10-16-20/h2-16,21-22H,1H3.
What are the key properties of [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate?
[2-(benzenesulfonyl)-1,2-diphenylethyl] acetate has a molecular weight of 380.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-1,2-diphenylethyl] acetate is sourced from PubChem (CID 13265384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).