[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate

C13H18O5S — CID 13261107

IUPAC[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)[C@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-9-5-7-13(8-6-9)19(15,16)18-11(3)10(2)17-12(4)14/h5-8,10-11H,1-4H3/t10-,11+/m1/s1
InChIKeyJWKAAJRADAZRSK-MNOVXSKESA-N
MW286.35 g/mol
LogP2.04
Rot. Bonds5

About [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate

[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate (PubChem CID 13261107) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
PubChem CID13261107
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)[C@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-9-5-7-13(8-6-9)19(15,16)18-11(3)10(2)17-12(4)14/h5-8,10-11H,1-4H3/t10-,11+/m1/s1
InChIKeyJWKAAJRADAZRSK-MNOVXSKESA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(2S,3R)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989837
[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989836
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate (CID 13261107) is [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate is CC(=O)O[C@H](C)[C@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate?
The InChIKey is JWKAAJRADAZRSK-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18O5S/c1-9-5-7-13(8-6-9)19(15,16)18-11(3)10(2)17-12(4)14/h5-8,10-11H,1-4H3/t10-,11+/m1/s1.
What are the key properties of [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate?
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate has a molecular weight of 286.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate is sourced from PubChem (CID 13261107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).