[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate

C14H20O5S — CID 14153954

IUPAC[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O5S/c1-4-5-14(15)19-12(3)10-18-20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyJEASGCZHCAOWNT-LBPRGKRZSA-N
MW300.38 g/mol
LogP2.43
Rot. Bonds7

About [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate

[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate (PubChem CID 14153954) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
PubChem CID14153954
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O5S/c1-4-5-14(15)19-12(3)10-18-20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyJEASGCZHCAOWNT-LBPRGKRZSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.43
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

1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
CID 118137670
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate
CID 54035501
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate (CID 14153954) is [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate is CCCC(=O)O[C@@H](C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate?
The InChIKey is JEASGCZHCAOWNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O5S/c1-4-5-14(15)19-12(3)10-18-20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate?
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate has a molecular weight of 300.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate is sourced from PubChem (CID 14153954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).