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

C22H20O4S — CID 13265386

IUPAC[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@H](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/t21-,22+/m1/s1
InChIKeyZTPCADFYSLZHBE-YADHBBJMSA-N
MW380.47 g/mol
LogP4.51
Rot. Bonds6

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

[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate (PubChem CID 13265386) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
PubChem CID13265386
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@H](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/t21-,22+/m1/s1
InChIKeyZTPCADFYSLZHBE-YADHBBJMSA-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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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(2,5-Dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24980822
Benzyl 2-octylsulfinylacetate
CID 479450
Benzyl 2-octylsulfonylacetate
CID 479451
(Phenylthio)acetic acid, phenylmethyl ester
CID 533037
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate
CID 11387581
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate?
The IUPAC name of [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate (CID 13265386) is [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate.
What is the SMILES notation for [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate?
The canonical SMILES for [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate is CC(=O)O[C@H](c1ccccc1)[C@H](c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate?
The InChIKey is ZTPCADFYSLZHBE-YADHBBJMSA-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/t21-,22+/m1/s1.
What are the key properties of [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate?
[(1R,2S)-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 [(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate is sourced from PubChem (CID 13265386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).