[(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate

C13H16O5S — CID 102410811

IUPAC[(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate
SMILESCC(=O)OC1OCCC[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-10(14)18-13-12(8-5-9-17-13)19(15,16)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-9H2,1H3/t12-,13?/m1/s1
InChIKeyGSDUTXLJWLOOCZ-PZORYLMUSA-N
MW284.33 g/mol
LogP1.53
Rot. Bonds3

About [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate

[(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate (PubChem CID 102410811) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate
PubChem CID102410811
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name[(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate
SMILESCC(=O)OC1OCCC[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-10(14)18-13-12(8-5-9-17-13)19(15,16)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-9H2,1H3/t12-,13?/m1/s1
InChIKeyGSDUTXLJWLOOCZ-PZORYLMUSA-N
XLogP1.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
2-[3-(Benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-yl]oxyoxane
CID 13988922
2-{[5-(S-Benzene-N-methanesulfonimidoyl)-5-fluoropentyl]oxy}oxane
CID 20277603

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate?
The IUPAC name of [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate (CID 102410811) is [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate.
What is the SMILES notation for [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate?
The canonical SMILES for [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate is CC(=O)OC1OCCC[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate?
The InChIKey is GSDUTXLJWLOOCZ-PZORYLMUSA-N. The full InChI is InChI=1S/C13H16O5S/c1-10(14)18-13-12(8-5-9-17-13)19(15,16)11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-9H2,1H3/t12-,13?/m1/s1.
What are the key properties of [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate?
[(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate has a molecular weight of 284.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate is sourced from PubChem (CID 102410811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).