(4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane

C13H16O5S — CID 10968045

IUPAC(4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H16O5S/c1-13(2)16-8-10(18-13)11-12(17-11)19(14,15)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyUBNWRESEKPMHFZ-IJLUTSLNSA-N
MW284.33 g/mol
LogP1.34
Rot. Bonds3

About (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10968045) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10968045
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H16O5S/c1-13(2)16-8-10(18-13)11-12(17-11)19(14,15)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyUBNWRESEKPMHFZ-IJLUTSLNSA-N
XLogP1.34
TPSA65.13 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 ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
[(E)-2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 11369195
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane
CID 15480608
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxolane
CID 13964866
(2S,5S)-2-(benzenesulfonylmethyl)-5-methyloxolane
CID 10868408

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 10968045) is (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@H]([C@H]2O[C@@H]2S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is UBNWRESEKPMHFZ-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H16O5S/c1-13(2)16-8-10(18-13)11-12(17-11)19(14,15)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 284.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10968045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).